Filtros de búsqueda

Lista de obras de Ibon Alkorta

(3h)J((15)N-(31)P) spin-spin coupling constants across N[bond]H....O[bond]P hydrogen bonds.

artículo científico publicado en 2002

15N-15N spin-spin coupling constants through intermolecular hydrogen bonds in the solid state

artículo científico publicado en 2010

19F-19F spin-spin coupling constant surfaces for (HF)2 clusters: the orientation and distance dependence of the sign and magnitude of J(F-F).

artículo científico publicado en 2004

19F-NMR Diastereotopic Signals in Two N-CHF₂ Derivatives of (4S,7R)-7,8,8-Trimethyl-4,5,6,7-tetrahydro-4,7-methano-2H-indazole.

artículo científico publicado en 2017

3-(2-Pyridyl)-[1,2,3]triazolo[1,5-a]pyridines. An experimental and theoretical (DFT) study of the ring-chain isomerization

artículo científico publicado en 2005

3-(Pyridin-2-yl)[1,2,3]triazolo[1,5-a]quinoline: A Theoretical and Experimental Analysis of Ring-Chain Isomerisation

article

31P–31P spin–spin coupling constants for pnicogen homodimers

A 13C and 15N experimental NMR and theoretical study of the structure of linear primary aliphatic amines and ammonium salts: from C1 to C18

A 1H, 13C and 15N NMR study in solution and in the solid state of six N-substituted pyrazoles and indazoles

artículo científico publicado en 2006

A 3D model of the delta opioid receptor and ligand-receptor complexes

artículo científico publicado en 1996

A Computational Study of Metallacycles Formed by Pyrazolate Ligands and the Coinage Metals M = Cu(I), Ag(I) and Au(I): (pzM)n for n = 2, 3, 4, 5 and 6. Comparison with Structures Reported in the Cambridge Crystallographic Data Center (CCDC)

artículo científico publicado en 2020

A Conceptual DFT Study of Phosphonate Dimers: Dianions Supported by H-Bonds

artículo científico publicado en 2020

A DFT and AIM analysis of the spin-spin couplings across the hydrogen bond in the 2-fluorobenzamide and related compounds

artículo científico publicado en 2009

A Facile Method to Determine the Absolute Structure of Achiral Molecules: Supramolecular-Tilt Structures

artículo científico publicado en 2013

A GIAO/DFT study of 1H, 13C and 15N shieldings in amines and its relevance in conformational analysis

artículo científico publicado en 2004

A Spectroscopic Study of Colchicine in the Solid State and in Solution by Multinuclear Magnetic Resonance and Vibrational Circular Dichroism

A Systematic Comparison of Second-Order Polarization Propagator Approximation (SOPPA) and Equation-of-Motion Coupled Cluster Singles and Doubles (EOM-CCSD) Spin-Spin Coupling Constants for Selected Singly Bonded Molecules, and the Hydrides NH3, H2O,

artículo científico publicado en 2008

A chalcogen-bonded complex H3N⋯S=C=S formed by ammonia and carbon disulfide characterised by chirped-pulse, broadband microwave spectroscopy

scientific article published on 01 February 2019

A computational study of 2J(HH)(gem) indirect spin-spin coupling constants in simple hydrides of the second and third periods

artículo científico publicado en 2008

A computational study of the potential energy surface of peroxyformic acid dimers

artículo científico publicado en 2010

A molecular orbital study of the conformation (inversion and rotational barriers) and electronic properties of sulfamide

A relative energy gradient (REG) study of the planar and perpendicular torsional energy barriers in biphenyl

scientific article published on 10 December 2018

A review with comprehensive data on experimental indirect scalar NMR spin-spin coupling constants across hydrogen bonds

artículo científico publicado en 2008

A silver complex of chloroquine: synthesis, characterization and structural properties

A solid-state NMR, X-ray diffraction, and ab initio computational study of hydrogen-bond structure and dynamics of pyrazole-4-carboxylic acid chains.

artículo científico publicado en 2001

A static and dynamic NMR study of 10-hydrazino-BODIPY

artículo científico publicado en 2020

A statistical survey of the Cambridge structural database concerning density and packing

A study of the tautomerism of β-dicarbonyl compounds with special emphasis on curcuminoids

A systematic comparison of second-order polarization propagator approximation and equation-of-motion coupled cluster singles and doubles C-C, C-N, N-N, C-H, and N-H spin-spin coupling constants

artículo científico publicado en 2009

A theoretical NMR study of ortho and para-substituted benzenes compared with silabenzenes, pyridines and phosphabenzenes

artículo científico publicado en 2010

A theoretical NMR study of polymorphism in crystal structures of azoles and benzazoles

scientific article published on 22 January 2019

A theoretical NMR study of selected benzazoles: Comparison of GIPAW and GIAO-PCM (DMSO) calculations.

artículo científico publicado en 2017

A theoretical and experimental NMR study of (+)-biotin methyl ester

A theoretical and experimental NMR study of the tautomerism of two phenylene-bis-C-substituted pyrazoles

A theoretical and experimental study of the racemization process of hexaaza[5]helicenes

A theoretical investigation of N–H⋯OP hydrogen bonds through 15N–31P and 1H–31P coupling constants

A theoretical multinuclear NMR study of pyrazolylborates

A theoretical reappraisal of the cyclol hypothesis

A theoretical study of hemiacetal formation from the reaction of methanol with derivatives of CX3CHO (X = H, F, Cl, Br and I)

A theoretical study of multinuclear coupling constants in pyrazoles

artículo científico publicado en 2005

A theoretical study of six-membered rings containing the –N=S–S=N– motif

A theoretical study of the conformation and dynamic properties of 1,5-benzodiazepines and their derivatives

A theoretical study of the influence of nitrogen angular constraints on the properties of amides: rotation/inversion barriers and hydrogen bond accepting abilities of N-formylaziridine and -azirine

A theoretical study of the interactions of NF3with neutral ambidentate electron donor and acceptor molecules

artículo científico publicado en 2010

A tris(pyrazol-1-yl)methane bearing carboxylic acid groups at position 4: {1-[bis(4-carboxy-3,5-dimethyl-1H-pyrazol-1-yl)methyl]-3,5-dimethyl-1H-pyrazole-4-carboxylato}sodium dihydrate

artículo científico publicado en 2013

A vibrational circular dichroism (VCD) methodology for the measurement of enantiomeric excess in chiral compounds in the solid phase and for the complementary use of NMR and VCD techniques in solution: the camphor case.

artículo científico publicado en 2018

Ab Initio Study of Cooperative Effects in Complexes X:HBO:Z, with X, Z=LiH, HNC, HF, HCN, HCl, ClF, and HBO: Structures, Binding Energies, and Spin-Spin Coupling Constants across Intermolecular Bonds

scientific article published in 2013

Ab Initio Study of the Structural, Energetic, Bonding, and IR Spectroscopic Properties of Complexes with Dihydrogen Bonds

Ab initio EOM-CCSD investigation of one-bond C-C, N-C, and N-N spin-spin coupling constants in fluoroazines

artículo científico publicado en 2010

Ab initio EOM-CCSD spin-spin coupling constants for hydrogen-bonded formamide complexes: bridging complexes with NH3, (NH3)2, H2O, (H2O)2, FH, and (FH)2.

artículo científico publicado en 2008

Ab initio study in the hydration process of metaphosphoric acid: the importance of the pnictogen interactions

Ab initio study of nonadditivity effects: spin-spin coupling constants for tetrafluoroethene in ternary pi complexes

artículo científico publicado en 2010

Ab initio study of ternary complexes A...NCH...C with A,C = HCN, HF, HCl, ClF, and LiH: energetics and spin-spin coupling constants across intermolecular bonds

artículo científico publicado en 2010

Ab initio study of ternary complexes X:(HCNH)(+):Z with X, Z = NCH, CNH, FH, ClH, and FCl: diminutive cooperative effects on structures, binding energies, and spin-spin coupling constants across hydrogen bonds

artículo científico publicado en 2011

Ab initio study of the influence of trimer formation on one- and two-bond spin-spin coupling constants across an X-H-Y hydrogen bond: AH:XH:YH3 complexes for A, X = 19F, 35Cl and Y = 15N, 31P.

artículo científico publicado en 2005

Ab initiostudy of azolides: Energetic and spectroscopic properties

Activation of Dinitrogen as A Dipolarophile in 1,3-Dipolar Cycloadditions: A Theoretical Study Using Nitrile Imines as "Octet" 1,3-Dipoles

artículo científico publicado en 2017

Adamantyl analogues of paracetamol as potent analgesic drugs via inhibition of TRPA1

artículo científico publicado en 2014

Adding Only One Priority Rule Allows Extending CIP Rules to Supramolecular Systems

artículo científico publicado en 2015

Alkaline-earth (Be, Mg and Ca) bonds at the origin of huge acidity enhancements.

artículo científico publicado en 2018

An Ab Initio Investigation of the Geometries and Binding Strengths of Tetrel-, Pnictogen-, and Chalcogen-Bonded Complexes of CO₂, N₂O, and CS₂ with Simple Lewis Bases: Some Generalizations

artículo científico publicado en 2018

An Example of Polynomial Expansion: The Reaction of 3(5)-Methyl-1-Pyrazole with Chloroform and Characterization of the Four Isomers

artículo científico publicado en 2019

An Interacting Quantum Atoms (IQA) and Relative Energy Gradient (REG) Study of the Halogen Bond with Explicit Analysis of Electron Correlation

artículo científico publicado en 2020

An NMR and Computational Study of Azolo[a]pyrimidines with Special Emphasis on Pyrazolo[1,5-a]pyrimidines

An ab initio investigation of alkali-metal non-covalent bonds BLiR and BNaR (R = F, H or CH3) formed with simple Lewis bases B: the relative inductive effects of F, H and CH3

scientific article published on 13 July 2020

An ab initio investigation of the properties of H2:HX hydrogen-bonded complexes

An ab initio study of 15N-11B spin-spin coupling constants for borazine and selected derivatives.

artículo científico publicado en 2006

An ab initio study of cooperative effects in ternary complexes X:CNH:Z with X, Z=CNH, FH, ClH, FCl, and HLi: structures, binding energies, and spin–spin coupling constants across intermolecular bonds

artículo científico publicado en 2011

An ab initio study of the NMR properties (absolute shieldings and NICS) of a series of significant aromatic and antiaromatic compounds

An experimental (NMR) and theoretical (GIAO) study of the tautomerism of benzotriazole in solution

An experimental and DFT analysis of coupling constants in [31P(CH3)nH(4−n)]+ systems where n=0–4 with a note on [14N(C2H5)4]+ and [31P(C2H5)4]+

An experimental and computational NMR study of organometallic nine-membered rings: Trinuclear silver(I) complexes of pyrazolate ligands

scientific article published on 05 February 2020

An exploration of the ozone dimer potential energy surface

artículo científico publicado en 2014

An interacting quantum atom study of model SN 2 reactions (X(-) ···CH3 X, X = F, Cl, Br, and I).

artículo científico publicado en 2017

Anionic complexes of F− and Cl− with substituted methanes: Hydrogen, halogen, and tetrel bonds

Are Anions of Cyclobutane Beryllium Derivatives Stabilized through Four-Center One-Electron Bonds?

scientific article published on 18 February 2020

Arene–Ruthenium Chemistry and Brønsted Acid Catalysis of a Chiral Phosphane-Hydroxyl Ligand

Aromaticity and Magnetic Properties of 1- and 2-Indenones and Their Aza Derivatives

Aromaticity of benzenoid hydrocarbons with inserted –B=B– and –BH–BH– groups: a comparison

Assignment of 1 H and 13 C NMR data for three pairs of diastereomers of 4'-X benzo[1,3]cyclopropa[1,2-b]chromene-4,5-diones (X = H, OCH3 , and Cl)

scientific article published on 26 June 2019

Atropisomerism and Axial Chirality in Heteroaromatic Compounds

Atropisomerism in the 2-arylimino-N-(2-hydroxyphenyl)thiazoline series: influence of hydrogen bonding on the racemization process

artículo científico publicado en 2007

Atropisomerization in N-aryl-2(1H)-pyrimidin-(thi)ones: a ring-opening/rotation/ring-closure process in place of a classical rotation around the pivot bond

artículo científico publicado en 2013

Azines as Electron-Pair Donors to CO2 for N···C Tetrel Bonds

artículo científico publicado en 2017

Be- and Mg-Based Electron and Anion Sponges

artículo científico publicado en 2018

Behavior of Ylides Containing N, O, and C Atoms as Hydrogen Bond Acceptors

scientific article published in 2000

Beryllium Bonds, Do They Exist?

artículo científico publicado en 2009

Beryllium-Based Anion Sponges: Close Relatives of Proton Sponges.

artículo científico publicado en 2016

Beryllium-based fluorenes as efficient anion sponges

artículo científico publicado en 2017

Binding indirect greenhouse gases OCS and CS by nitrogen heterocyclic carbenes (NHCs)

artículo científico publicado en 2018

Boron as an Electron-Pair Donor for B⋅⋅⋅Cl Halogen Bonds

artículo científico publicado en 2016

Calculated coupling constants 1 J(X-Y) and 1 K(X-Y), and fundamental relationships among the reduced coupling constants for molecules Hm X-YHn , with X, Y ═ 1 H, 7 Li, 9 Be, 11 B, 13 C, 15 N, 17 O, 19 F, 31 P, 33 S, and 35 Cl

scientific article published on 04 April 2020

Can HN[double bond, length as m-dash]NH, FN[double bond, length as m-dash]NH, or HN[double bond, length as m-dash]CHOH bridge the σ-hole and the lone pair at P in binary complexes with H2XP, for X = F, Cl, NC, OH, CN, CCH, CH3, and H?

artículo científico publicado en 2015

Can a Cl-H···F Hydrogen Bond Replace a Cl···F Halogen Bond? H2XP:ClY:ZH versus H2XP:ClY:HZ for Y, Z = F, Cl

scientific article published on 29 April 2019

Can conventional bases and unsaturated hydrocarbons be converted into gas-phase superacids that are stronger than most of the known oxyacids? The role of beryllium bonds

scientific article published on 19 July 2013

Carbenes as Electron-Pair Donors To CO2 for C···C Tetrel Bonds and C-C Covalent Bonds

artículo científico publicado en 2017

Carbenes as Electron-Pair Donors for P⋅⋅⋅C Pnicogen Bonds

artículo científico publicado en 2017

Carbohydrates in the gas phase: conformational preference ofd-ribose and 2-deoxy-d-ribose

Carbon-Carbon Bonding between Nitrogen Heterocyclic Carbenes and CO2.

artículo científico publicado en 2017

Carbon...carbon weak interactions.

artículo científico publicado en 2009

Cations brought together by hydrogen bonds: the protonated pyridine-boronic acid dimer explained

scientific article published on 01 March 2019

Cation–π interactions: Complexes of guanidinium and simple aromatic systems

article by Fernando Blanco et al published July 2011 in Chemical Physics Letters

Characterizing Traditional and Chlorine-Shared Halogen Bonds in Complexes of Phosphine Derivatives with ClF and Cl2

artículo científico publicado en 2014

Characterizing complexes with F-Li...N, H-Li...N, and CH3Li...N lithium bonds: structures, binding energies, and spin-spin coupling constants

artículo científico publicado en 2009

Characterizing complexes with pnicogen bonds involving sp2 hybridized phosphorus atoms: (H2C═PX)2 with X = F, Cl, OH, CN, NC, CCH, H, CH3, and BH2.

artículo científico publicado en 2013

Chiral Discrimination in Dimers of Diphosphines PH2PH2and PH2PHF

artículo científico publicado en 2014

Chiral discrimination in lithium complexes of bis(5H-pyrroles) and bis(oxazolines)

artículo científico publicado en 2005

Chiral recognition in bicyclic guanidines

Chiral recognition in cyclic alpha-hydroxy carbonyl compounds: a theoretical study

scientific article published on 01 April 2005

Chiral recognition in self-complexes of diketopiperazine derivatives

Chiral recognition in self-complexes of tetrahydroimidazo[4,5-d]imidazole derivatives: from dimers to heptamers

artículo científico publicado en 2006

Chiral self-assembly of enantiomerically pure (4S,7R)-campho[2,3-c]pyrazole in the solid state: a vibrational circular dichroism (VCD) and computational study

Cocrystals of 3,5-Dimethyl-1H-pyrazole and Salicylic Acid: Controlled Formation of Trimers via O−H···N Hydrogen Bonds†

article published in 2007

Comparison of electron density properties in frozen and relaxed electronic distributions

artículo científico publicado en 2003

Competing Dispersive Interactions: From Small Energy Differences to Large Structural Effects in Methyl Jasmonate and Zingerone

scientific article published on 27 September 2018

Competition and interplay between σ-hole and π-hole interactions: a computational study of 1:1 and 1:2 complexes of nitryl halides (O2NX) with ammonia.

artículo científico publicado en 2012

Competition between nonclassical hydrogen-bonded acceptor sites in complexes of neutral AH2 Radicals (A = B, Al, and Ga): A theoretical investigation

artículo científico publicado en 2006

Complexes Between Adamantane Analogues B4X6 -X = {CH2, NH, O ; SiH2, PH, S} - and Dihydrogen, B4X6:nH2 (n = 1-4)

artículo científico publicado en 2020

Complexes H2 CO:PXH2 and HCO2 H : PXH2 for X=NC, F, Cl, CN, OH, CCH, CH3 , and H: Pnicogen Bonds and Hydrogen Bonds

scientific article published on 18 February 2020

Complexes between dihydrogen and amine, phosphine, and arsine derivatives. Hydrogen bond versus pnictogen interaction

scientific article published on 08 April 2013

Complexes between neutral oxyacid beryllium salts and dihydrogen: a possible way for hydrogen storage?

artículo científico publicado en 2018

Complexes of CO₂ with the Azoles: Tetrel Bonds, Hydrogen Bonds and Other Secondary Interactions.

artículo científico publicado en 2018

Complexes of O=C=S with Nitrogen Bases: Chalcogen Bonds, Tetrel Bonds, and Other Secondary Interactions

artículo científico publicado en 2018

Computational Study of Proton Transfer in Tautomers of 3- and 5-Hydroxypyrazole Assisted by Water

artículo científico publicado en 2015

Computational study of mutarotation in erythrose and threose

artículo científico publicado en 2011

Computed EOM-CCSD19F-19F Spin-Spin Coupling Constants in Small Organic Molecules

scientific article published in 2003

Computed Spin−Spin Coupling Constants (1JX-Y) in Molecules HmX−YHnfor X and Y =13C,15N, and31P: Comparisons with Experiment and Insights into the Signs of1JX-Y

article published in 2004

Computed coupling constants in X(CH3)nH(4-n) moieties where X = 13C and 15N+, and n = 0-4: comparisons with experimental data

artículo científico publicado en 2006

Conformational preference and chiroptical response of carbohydrates D-ribose and 2-deoxy-D-ribose in aqueous and solid phases.

artículo científico publicado en 2013

Conformational study of the open-chain and furanose structures of D-erythrose and D-threose

scientific article published on 27 June 2012

Cooperative Effects in Weak Interactions: Enhancement of Tetrel Bonds by Intramolecular Hydrogen Bonds

artículo científico publicado en 2019

Cooperative and diminutive unusual weak bonding in F3CX···HMgH···Y and F3CX···Y···HMgH trimers (X = Cl, Br; Y = HCN, and HNC)

artículo científico publicado en 2010

Cooperativity and proton transfer in hydrogen-bonded triads.

artículo científico publicado en 2005

Cooperativity in beryllium bonds

artículo científico publicado en 2014

Cooperativity in multiple unusual weak bonds

Crystal and molecular structure of three biologically active nitroindazoles

Crystal and molecular structures of two 1H-2-substituted benzimidazoles

Crystallization of an achiral cyclohexanone ethylene ketal in enantiomorphs and determination of the absolute structure.

artículo científico publicado en 2010

DNA Triplexes: A Study of Their Hydrogen Bonds

Defining the hydrogen bond: An account (IUPAC Technical Report)

article

Definition of the hydrogen bond (IUPAC Recommendations 2011)

artículo científico publicado en 2011

Determination of the absolute configuration of 1,3,5-triphenyl-4,5-dihydropyrazole enantiomers by a combination of VCD, ECD measurements, and theoretical calculations

Diazole-based powdered cocrystal featuring a helical hydrogen-bonded network: structure determination from PXRD, solid-state NMR and computer modeling

artículo científico publicado en 2014

Difluorobenzenes revisited: an experimental and theoretical study of spinâ spin coupling constants for 1,2-, 1,3-, and 1,4-difluorobenzene

Dihydrogen bond cooperativity in (HCCBeH)n clusters

artículo científico publicado en 2008

Dihydrogen bond cooperativity in aza-borane derivatives

artículo científico publicado en 2010

Dihydrogen bonding vs metal-σ interaction in complexes between H2 and metal hydride

scientific article published on 14 December 2010

Discovery of 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-3-hexyl-1h-1,2,4-triazole, a novel in vivo cannabinoid antagonist containing a 1,2,4-triazole motif

artículo científico publicado en 2004

Discovery of anion-π interactions in the recognition mechanism of inorganic anions by 1,2,3-triazolium rings

artículo científico publicado en 2014

Do corresponding coupling constants in hydrogen-bonded homo- and hetero-chiral dimers differ?

Do coupling constants and chemical shifts provide evidence for the existence of resonance-assisted hydrogen bonds?

article

Do nitrogen bases form chlorine-shared and ion-pair halogen bonds?

Do traditional, chlorine-shared, and ion-pair halogen bonds exist? An ab initio investigation of FCl:CNX complexes

artículo científico publicado en 2010

Double proton transfer in crystals of 1,3,4,6,7,8-hexahydro-2H-pyrimido[1,2-a] pyrimidine (hppH): 13C and 15N CPMAS NMR study of (hppH)2

Dual cation and anion acceptor molecules. The case of the (eta6-C6H6)(eta6C6F6)Cr0 complex

artículo científico publicado en 2007

Effect of dimerization and racemization processes on the electron density and the optical rotatory power of hydrogen peroxide derivatives

scientific article published on 01 June 2006

Electric field effects on nuclear magnetic shielding of the 1:1 and 2:1 (homo and heterochiral) complexes of XOOX' (X, X' = H, CH3) with lithium cation and their chiral discrimination

artículo científico publicado en 2011

Electrostatics at the origin of the stability of phosphate-phosphate complexes locked by hydrogen bonds

artículo científico publicado en 2012

Energetic vs Synergetic Stability: A Theoretical Study

artículo científico publicado en 2009

Energetic, topological and electric field analyses of cation-cation nucleic acid interactions in Watson-Crick disposition

scientific article published on 29 November 2018

Enhancement of Thermodynamic Gas-Phase Acidity and Basicity of Water by Means of Secondary Interactions

artículo científico publicado en 2018

Enhancing Intramolecular Chalcogen Interactions in 1-Hydroxy-8-YH-naphthalene Derivatives

artículo científico publicado en 2017

Enhancing and modulating the intrinsic acidity of imidazole and pyrazole through beryllium bonds.

artículo científico publicado en 2013

Exergonic and Spontaneous Production of Radicals through Beryllium Bonds

artículo científico publicado en 2016

Experimental measurements and theoretical calculations of the chemical shifts and coupling constants of three azines (benzalazine, acetophenoneazine and cinnamaldazine).

artículo científico publicado en 2008

Exploring (NH2F)2, H2FP:NFH2, and (PH2F)2 potential surfaces: hydrogen bonds or pnicogen bonds?

artículo científico publicado en 2012

Exploring the (H2C═PH2)(+):N-Base Potential Surfaces: Complexes Stabilized by Pnicogen, Hydrogen, and Tetrel Bonds.

artículo científico publicado en 2015

Exploring the PX3:NCH and PX3:NH3 potential surfaces, with X=F, Cl, and Br

FCl:PCX complexes: old and new types of halogen bonds

artículo científico publicado en 2012

Fast degenerate double proton transfer in the solid state between two indazolinone tautomers

Fentanyl and its analogue N-(1-phenylpyrazol-3-yl)-N-[1-(2-phenylethyl)-4-piperidyl]propanamide: 1H- and 13C-NMR spectroscopy, X-ray crystallography, and theoretical calculations

artículo científico publicado en 2003

Fostering the Basic Instinct of Boron in Boron-Beryllium Interactions.

artículo científico publicado en 2018

H2XP:OH2 Complexes: Hydrogen vs. Pnicogen Bonds

HC[triple bond]P and H3C-C[triple bond]P as proton acceptors in protonated complexes containing two phosphorus bases: structures, binding energies, and spin-spin coupling constants

artículo científico publicado en 2007

Halogen Bonding Involving CO and CS with Carbon as the Electron Donor

artículo científico publicado en 2017

Highly solvatochromic and tunable fluorophores based on a 4,5-quinolimide scaffold: novel CDK5 probes

artículo científico publicado en 2016

Homo- and heterochiral dimers (PHFX)2, X=Cl, CN, CH3, NC: To what extent do they differ?

Homoheteroaromaticity: the case study of azepine and dibenzazepine

artículo científico publicado en 2004

Host-Guest Chemistry: Oxoanion Recognition Based on Combined Charge-Assisted C-H or Halogen-Bonding Interactions and Anion⋅⋅⋅Anion Interactions Mediated by Hydrogen Bonds

artículo científico publicado en 2016

Hybrid Boron-Carbon Chemistry

artículo científico publicado en 2020

Hydrogen Bond versus Halogen Bond in Cation-Cation Complexes: Effect of the Solvent

artículo científico publicado en 2017

Hydrogen Bond vs Proton Transfer between Neutral Molecules in the Gas Phase

article published in 2001

Hydrogen and Halogen Bonding in Cyclic FH(4- n):FCl n Complexes, for n = 0-4.

artículo científico publicado en 2018

Hydrogen bonds and halogen bonds in complexes of carbones L→C←L as electron donors to HF and ClF, for L = CO, N2, HNC, PH3, and SH2

artículo científico publicado en 2020

Hydrogen bonds and ionic interactions in Guanidine/Guanidinium complexes: a computational case study

Hydrogen vs. Halogen Bonds in 1-Halo-Closo-Carboranes

artículo científico publicado en 2020

Hydrogen-Bonding Acceptor Character of Be3, the Beryllium Three-Membered Ring

artículo científico publicado en 2018

Imidazole and benzimidazole addition to quinones. Formation of meso and d,l isomers and crystal structure of the d,l isomer of 2,3-Bis(benzimidazol-1'-yl)-1,4-dihydroxybenzene

article

Influence of Hydrogen Bonds on the P···P Pnicogen Bond

artículo científico publicado en 2012

Influence of Substituent Effects on the Formation of P···Cl Pnicogen Bonds or Halogen Bonds

artículo científico publicado en 2014

Influence of carbocation stability in the gas phase on solvolytic reactivity: beyond bridgehead derivatives

artículo científico publicado en 2003

Influence of intermolecular hydrogen bonds on the tautomerism of pyridine derivatives

artículo científico publicado en 2002

Interaction between Trinuclear Regium Complexes of Pyrazolate and Anions, a Computational Study

artículo científico publicado en 2020

Interaction energies and NMR indirect nuclear spin-spin coupling constants in linear HCN and HNC complexes

artículo científico publicado en 2005

Interaction of anions with perfluoro aromatic compounds.

artículo científico publicado en 2002

Interaction of positively and negatively charged aromatic hydrocarbons with benzene and triphenylene: Towards a model of pure organic insulators

Intermolecular spin–spin coupling constants between 31P atoms

Intermolecular weak interactions in HTeXH dimers (X=O, S, Se, Te): hydrogen bonds, chalcogen-chalcogen contacts and chiral discrimination

artículo científico publicado en 2012

Interplay of F–H...F Hydrogen Bonds and P...N Pnicogen Bonds

scientific article published on 29 August 2012

Intramolecular pnicogen interactions in PHF-(CH2)(n)-PHF (n=2-6) systems

artículo científico publicado en 2013

Intramolecular pnicogen interactions in phosphorus and arsenic analogues of proton sponges

artículo científico publicado en 2014

Large Proton-Affinity Enhancements Triggered by Noncovalent Interactions

artículo científico publicado en 2017

Large chiral recognition in hydrogen-bonded complexes and proton transfer in pyrrolo[2,3-b]pyrrole dimers as model compounds

artículo científico publicado en 2003

Libration of phenyl groups detected by VT-SSNMR: Comparison with X-ray crystallography

scientific article published on 20 June 2018

Linear free-energy relationships between a single gas-phase ab initio equilibrium bond length and experimental pKa values in aqueous solution

artículo científico publicado en 2014

Lone-Pair Hole on P: P···N Pnicogen Bonds Assisted by Halogen Bonds

artículo científico publicado en 2017

Lowering the pKa of a bisimidazoline lead with halogen atoms results in improved activity and selectivity against Trypanosoma brucei in vitro

artículo científico publicado en 2015

Mechanisms of Formation of Hemiacetals: Intrinsic Reactivity Analysis

artículo científico publicado en 2012

Modeling the mechanism of glycosylation reactions between ethanol, 1,2-ethanediol and methoxymethanol

artículo científico publicado en 2013

Modelling protein-RNA interactions: an electron density study of the guanidinium and formate complexes with RNA bases

artículo científico publicado en 2004

Modulating intramolecular chalcogen bonds in aromatic (thio)(seleno)phene-based derivatives

scientific article published on 18 October 2019

Modulating the Proton Affinity of Silanol and Siloxane Derivatives by Tetrel Bonds

artículo científico publicado en 2017

Modulating the Strength of Hydrogen Bonds through Beryllium Bonds

scientific article published on 04 June 2012

Modulating the intrinsic reactivity of molecules through non-covalent interactions

artículo científico publicado en 2019

Modulation of in:out and out:out conformations in [X.X'.X''] phosphatranes by Lewis acids.

artículo científico publicado en 2017

Molecular complexes between pi-excedent heterocycles (indoles and carbazole) and pi-deficient polynitrobenzenes

artículo científico publicado en 2009

Molecular electrostatic potential of D1 and D2 dopamine agonists

artículo científico publicado en 1994

Molecular polarization maps as a tool for studies of intermolecular interactions and chemical reactivity

scientific article published on 01 March 1994

Multinuclear NMR Characterization of Cyanuric Fluoride (2,4,6-Trifluoro-1,3,5-triazine)

Multiple hydrogen bonds and tautomerism in naphthyridine derivatives

article

N-substituted pyrazino[2,3-c][1,2,6]thiadiazine 2,2-dioxides. A new class of diuretics

artículo científico publicado en 1992

Neutral alkaline-metal and alkaline-earth-metal derivatives of imidazole and benzimidazole

artículo científico publicado en 2014

New Insights into Factors Influencing BN Bonding in X:BH3−nFn and X:BH3−nCln for X=N2, HCN, LiCN, H2CNH, NF3, NH3 and n=0-3: The Importance of Deformation

artículo científico publicado en 2010

Non-Covalent Interactions: Complexes of Guanidinium with DNA and RNA Nucleobases

artículo científico publicado en 2013

Noncovalent interactions in dimers and trimers of SO3 and CO

Novel bronchodilators: synthesis, transamination reactions, and pharmacology of a series of pyrazino[2,3-c][1,2,6]thiadiazine 2, 2-dioxides

artículo científico publicado en 2000

Nucleophilicities of Lewis Bases B and Electrophilicities of Lewis Acids A Determined from the Dissociation Energies of Complexes B⋯A Involving Hydrogen Bonds, Tetrel Bonds, Pnictogen Bonds, Chalcogen Bonds and Halogen Bonds

artículo científico publicado en 2017

N…C and S…S Interactions in Complexes, Molecules, and Transition Structures HN(CH)SX:SCO, for X = F, Cl, NC, CCH, H, and CN

scientific article published on 05 September 2019

On the Reliability of Pure and Hybrid DFT Methods for the Evaluation of Halogen, Chalcogen, and Pnicogen Bonds Involving Anionic and Neutral Electron Donors

artículo científico publicado en 2013

On the electronic structure and stability of icosahedral r-X2Z10H12 and Z12H(12)(2-) clusters; r = {ortho, meta, para}, X = {C, Si}, Z = {B, Al}

scientific article published on 26 March 2010

On the tautomerism of pyrazolones: the geminal 2J[pyrazole C-4,H-3(5)] spin coupling constant as a diagnostic tool

One-Bond (1dJH-H) and Three-Bond (3dJX-M) Spin−Spin Coupling Constants Across X−H···H−M Dihydrogen Bonds

Open bis(triazolium) structural motifs as a benchmark to study combined hydrogen- and halogen-bonding interactions in oxoanion recognition processes

artículo científico publicado en 2014

Orthogonal interactions between nitryl derivatives and electron donors: pnictogen bonds

artículo científico publicado en 2013

Oxazolidinone cross-alkylation during Evans’ asymmetric alkylation reaction

Periodic trends in bond dissociation energies. A theoretical study

artículo científico publicado en 2005

Phosphorus as a simultaneous electron-pair acceptor in intermolecular P···N pnicogen bonds and electron-pair donor to Lewis acids

artículo científico publicado en 2013

Pi-systems as simultaneous hydride and hydrogen bond acceptors

artículo científico publicado en 2008

Pnicogen Bonded Complexes of PO2X (X = F, Cl) with Nitrogen Bases

artículo científico publicado en 2013

Pnicogen Bonds between X═PH3 (X = O, S, NH, CH2) and Phosphorus and Nitrogen Bases

artículo científico publicado en 2014

Pnicogen-Bonded Anionic Complexes

artículo científico publicado en 2014

Pnicogen-Bonded Complexes HnF5–nP:N-Base, for n = 0–5

artículo científico publicado en 2014

Pnicogen-bonded cyclic trimers (PH2X)3 with X = F, Cl, OH, NC, CN, CH3, H, and BH2.

artículo científico publicado en 2013

Potential Energy Surfaces of HN(CH)SX:CO2 for X = F, Cl, NC, CN, CCH, and H: N···C Tetrel Bonds and O···S Chalcogen Bonds

scientific article published on 12 August 2019

Predicting pKa Values in Aqueous Solution for the Guanidine Functional Group from Gas Phase Ab Initio Bond Lengths

artículo científico publicado en 2013

Prediction of the basicities of pyridines in the gas phase and in aqueous solution

artículo científico publicado en 2010

Probing (1)J(C-F) and (n)J(F-F) spin-spin coupling constants for fluoroazines: an ab initio theoretical investigation

artículo científico publicado en 2010

Probing P-H+-P hydrogen bonds: structures, binding energies, and spin-spin coupling constants

artículo científico publicado en 2007

Properties of Complexes H2C═(X)P:PXH2, for X = F, Cl, OH, CN, NC, CCH, H, CH3, and BH2: P···P Pnicogen Bonding at σ-Holes and π-Holes

artículo científico publicado en 2013

Protonation and phase effects on the NMR chemical shifts of imidazoles and pyrazoles: experimental results and GIAO calculationsElectronic supplementary information (ESI) available: absolute and relative shieldings calculated at the B3LYP/6-311++G**/

Prototropic tautomerism of 5-aryloxy-1(2)H-tetrazoles

artículo científico publicado en 2012

Publisher's Note: “An exploration of the ozone dimer potential energy surface” [J. Chem. Phys. 140, 244311 (2014)]

Pyrazolo[1,5-a]pyrimidines. A combined multinuclear magnetic resonance (1H,13C,15N,19F) and DFT approach to their structural assignment

artículo científico publicado en 2007

Ramsey terms for two-, three-, and four-bond coupling involving15N and17O in hydrogen-bonded and nonhydrogen-bonded systems: are coupling constants sensitive to RAHBs?

Regioselectivity in the Intramolecular Heck Reaction of a Series of Cyclic Sulfonamides: An Experimental and Computational Study

scientific article published on 11 September 2012

Relativistic Effects on NMR Parameters of Halogen-Bonded Complexes

scientific article published on 02 December 2019

Resolving an apparent discrepancy between theory and experiment: spin-spin coupling constants for FCCF.

artículo científico publicado en 2008

Saddle-Shaped Cyclic Indole Tetramers: 3D Electroactive Molecules

Self-assembly structures of 1H-indazoles in the solution and solid phases: a vibrational (IR, FIR, Raman, and VCD) spectroscopy and computational study.

artículo científico publicado en 2013

Self-discrimination of enantiomers in hydrogen-bonded dimers

artículo científico publicado en 2002

Sequence divergence analysis for the prediction of seven-helix membrane protein structures: I. Comparison with bacteriorhodopsin

scientific article published on 01 October 1994

Sequence divergence analysis for the prediction of seven-helix membrane protein structures: II. A 3-D model of human rhodopsin

artículo científico publicado en 1994

Sequestration of CO2 by Phosphatrane Molecules

artículo científico publicado en 2019

Similarity studies on guanidinium, imidazolinium, and imidazolium cations: toward new bradykinin antagonists

scientific article published on 01 June 1998

Simultaneous Interaction of Tetrafluoroethene with Anions and Hydrogen-Bond Donors: A Cooperativity Study

artículo científico publicado en 2009

Simultaneous Occurrence of Quadruple Lewis Acid-Base Interactions between Selenium Atoms in Selenocarbonyl Dimers.

artículo científico publicado en 2017

Simultaneous interactions of anions and cations with cyclohexane and adamantane: aliphatic cyclic hydrocarbons as charge insulators

artículo científico publicado en 2011

Single electron pnicogen bonded complexes

artículo científico publicado en 2014

Solid-State NMR Study of the Tautomerism of Acetylacetone Included in a Host Matrix

Solvent effects on guanidinium-anion interactions and the problem of guanidinium Y-aromaticity

Spin-Spin Coupling Constants for Iminoboranes RBNH, HBNR, and RBNR and Comparisons with Corresponding Isoelectronic Acetylenes RCCH and RCCR, for R = H, CH3, NH2, OH, and F.

artículo científico publicado en 2007

Stabilisation of dianion dimers trapped inside cyanostar macrocycles

artículo científico publicado en 2020

Static and dynamic properties of 1,1'-bi-2-naphthol and its conjugated acids and bases

artículo científico publicado en 2014

Statistical analysis of (13)C and (15)N NMR chemical shifts from GIAO/B3LYP/6-311 + + G** calculated absolute shieldings

artículo científico publicado en 2007

Stereoelectronic, strain, and medium effects on the protonation of cubylamine, a Janus-like base

artículo científico publicado en 2003

Stereoisomer Discrimination in Complexes of Halogen-Substituted Difuranes and Li or Na Cations

scientific article published on 01 December 2006

Strained π-systems as hydrogen bond acceptors: the case of benzyne

Strategies for indirect computer-aided drug design.

artículo científico publicado en 1993

Strong interactions between copper halides and unsaturated systems: new metallocycles? Or the importance of deformation

artículo científico publicado en 2012

Strongly bound noncovalent (SO3)n:H2CO complexes (n = 1, 2)

artículo científico publicado en 2014

Structural and electronic effects on one-bond spin-spin coupling constants 1J(B-N), 1J(B-H), and 1J(B-F) for complexes of nitrogen bases with BH3 and its fluoro-substituted derivatives.

artículo científico publicado en 2010

Structural studies of 2-methyl-7-substituted pyrazolo[1,5-a]pyrimidines

Structural study of diarylazoles related to Rimonabant

Structural-activity relationship study on C-4 carbon atom of the CB1 antagonist SR141716: synthesis and pharmacological evaluation of 1,2,4-triazole-3-carboxamides

artículo científico publicado en 2005

Structure and tautomerism of 4-bromo substituted 1H-pyrazoles

Structure of 1,5-benzodiazepinones in the solid state and in solution: Effect of the fluorination in the six-membered ring

artículo científico publicado en 2013

Structure of N,N'-bis(amino acids) in the solid state and in solution. A 13C and 15N CPMAS NMR study

artículo científico publicado en 2008

Structure of NH-benzazoles (1H-benzimidazoles, 1H- and 2H-indazoles, 1H- and 2H-benzotriazoles)

Structure of a 4-nitroso-5-aminopyrazole and its salts: tautomerism, protonation, and E/Z isomerism

artículo científico publicado en 2003

Structure of the products of condensation of hydroxylamine with trifluoromethyl-β-diketones: assignments of the diastereotopic protons of the 4-methylene group in 5-hydroxy-5-trifluoromethyl-Δ2-isoxazolines

artículo científico publicado en 2005

Structures, Binding Energies, and Spin–Spin Coupling Constants of Geometric Isomers of Pnicogen Homodimers (PHFX)2, X = F, Cl, CN, CH3, NC

artículo científico publicado en 2012

Structures, Bonding, and One-Bond B-N and B-H Spin-Spin Coupling Constants for a Series of Neutral and Anionic Five-Membered Rings Containing BN Bonds

artículo científico publicado en 2008

Structures, Energies, Bonding, and NMR Properties of Pnicogen Complexes H2XP:NXH2(X ═ H, CH3, NH2, OH, F, Cl)

scientific article published on 02 November 2011

Structures, Energies, and Spin–Spin Coupling Constants of Methyl-Substituted 1,3-Diborata-2,4-diphosphoniocyclobutanes: Four-member B–P–B–P Rings B2P2(CH3)nH8–n, withn= 0, 1, 2, 4

artículo científico publicado en 2011

Structures, Energies, and Spin−Spin Coupling Constants of Fluoro-Substituted 1,3-Diborata-2,4-diphosphoniocyclobutanes: Four-Member B−P−B−P Rings B2P2FnH8−nwithn= 0, 1, 2, 4

artículo científico publicado en 2011

Study of the reaction of chalcone analogs of dehydroacetic acid and o-aminothiophenol: synthesis and structure of 1,5-benzothiazepines and 1,4-benzothiazines

Supramolecular organization of perfluorinated 1H-indazoles in the solid state using X-ray crystallography, SSNMR and sensitive (VCD) and non sensitive (MIR, FIR and Raman) to chirality vibrational spectroscopies

artículo científico publicado en 2016

Supramolecular structure of 1H-pyrazoles in the solid state: a crystallographic and ab initio study

artículo científico publicado en 2000

Synthesis and biological evaluation of indazole derivatives

scientific article published on 28 January 2011

Synthesis and preferred all-syn conformation of C3-symmetrical N-(hetero)arylmethyl triindoles

artículo científico publicado en 2008

Synthesis and structural characterization of 1,2,4-diazaphospholide complexes of titanium(IV) and titanium(III)

scientific article published on 17 November 2011

Synthesis and structural studies of some [14]paracyclo-bis-(1,2)pyrazolium- and (1,3)imidazolium-phanes

Synthesis and structural study of 2-arylbenzotriazoles related to Tinuvins

Synthesis, characterization, molecular structure and theoretical studies of axially fluoro-substituted subazaporphyrins

artículo científico publicado en 2008

Synthesis, hydrolysis reactions and conformational study of 2-substituted 3,5-diamino-4-nitroso-2H-1,2,6-thiadiazine 1,1-dioxides

Synthesis, structure and biological activity of 3(5)-trifluoromethyl-1H-pyrazoles derived from hemicurcuminoids

Systematic Comparison of Second-Order Polarization Propagator Approximation (SOPPA) and Equation-of-Motion Coupled Cluster Singles and Doubles (EOM-CCSD) Spin-Spin Coupling Constants for Molecules with C, N, and O Double and Triple Bonds and Selecte

artículo científico publicado en 2009

Systematic behaviour of electron redistribution on formation of halogen-bonded complexes BXY, as determined via XY halogen nuclear quadrupole coupling constants

artículo científico publicado en 2019

TDDFT study of the UV-vis spectra of subporphyrazines and subphthalocyanines

article

Tailor-made naphthyridines: Self-assembling multiple hydrogen-bonded supramolecular architectures from dimer to helix

article

Tautomerism of hydroxychromenopyrazoles

Ternary Complexes Stabilized by Chalcogen and Alkaline-Earth Bonds: Crucial Role of Cooperativity and Secondary Noncovalent Interactions

scientific article published on 12 August 2019

Tetrahydroacridin-9-ones, 9-chlorotetrahydroacridines, 9-amino-tetrahydroacridines and 9-(pyrazol-1-yl)-tetrahydroacridines derived from chiral cyclanones

artículo científico publicado en 2004

The Conformational Map of Volatile Anesthetics: Enflurane Revisited

artículo científico publicado en 2016

The Importance of Strain (Preorganization) in Beryllium Bonds

artículo científico publicado en 2020

The Pnicogen Bond in Review: Structures, Binding Energies, Bonding Properties, and Spin-Spin Coupling Constants of Complexes Stabilized by Pnicogen Bonds

article

The Structure of N -phenyl-pyrazoles and Indazoles: Mononitro, Dinitro, and Trinitro Derivatives

The Structure of N1-Hydroxylophine N3-Oxide (=1-Hydroxy-2,4,5- triphenyl-1H-imidazole 3-Oxide) in the Solid State

The X-Ray Molecular Structure of 1-(2′,4′-Dinitrophenyl)-1,2,3-triazole and the Problem of the Orthogonal Interaction Between a 'Pyridine-Like' Nitrogen and a Nitro Group

The azido-tetrazole and diazo-1,2,3-triazole tautomerism in six-membered heteroaromatic rings and their relationships with aromaticity: Azines and perimidine

The behavior of Gliclazide in solution and in the solid state: a case of organic compound presenting a solid-solution structure

artículo científico publicado en 2009

The boron–boron single bond in diborane(4) as a non-classical electron donor for hydrogen bonding

artículo científico publicado en 2011

The effect of perfluorination on the aromaticity of benzene and heterocyclic six-membered rings.

artículo científico publicado en 2009

The influence of chain elongation on Karplus-type relationships: a DFT study of scalar coupling constants in polyacetylene derivatives

scientific article published on 01 February 2003

The interplay of hydrogen bonds and halogen bonds in the structure of NH-pyrazoles bearing C-aryl and C-halogen substituents

The organic chemistry of poly(1 H -pyrazol-1-yl)methanes

The reaction of NH-indazoles with 1-fluoro-2,4-dinitrobenzene: the unusual formation of benzotriazole-N-oxides

article

The solid-state structure of primary fatty amines: True amines or ammonium amides?

article by Dionisia Sanz et al published April 2010 in Journal of Molecular Structure

The structure and properties of 5,6-dinitro-1H-benzotriazole

The structure of 3,5-bis(trifluoromethyl)pyrazole in the gas phase and in the solid state

The structure of Rimonabant in the solid state and in solution: an experimental and theoretical study

artículo científico publicado en 2008

The structure of alkali metal derivatives of azoles: N-sigma versus pi structures

artículo científico publicado en 2008

The structure of ammonium pyrazolates in the solid state

article

The structure of azines derived from C-formyl-1H-imidazoles in solution and in the solid state: tautomerism, configurational and conformational studies

artículo científico publicado en 2013

The structure of fluorinated indazoles: the effect of the replacement of a H by a F atom on the supramolecular structure of NH-indazoles

The structure of four thallium tris(1H-pyrazol-1-yl)hydroborates in the solid state by X-ray crystallography and in solution by NMR and DFT-GIAO calculations

The structure of glibenclamide in the solid state

The structure of halogeno-1,2,4-triazoles in the solid state and in solution

The structure of protonated HCP: A classical or non-classical ion?

The structure of two pyrazole esters related to Rimonabant

The structure of β-diketones related to curcumin determined by X-ray crystallography, NMR (solution and solid state) and theoretical calculations

The structures of 1,4-diaryl-5-trifluoromethyl-1H-1,2,3-triazoles related to J147, a drug for treating Alzheimer's disease.

artículo científico publicado en 2018

The structures of chiral and racemate campho[2,3-c]pyrazole: A combined crystallographic, solid-state NMR and computational study

article published in 2010

The structures of two aldazines: [1,1'-(1E,1'E)-hydrazine-1,2-diylidenebis(methan-1-yl-1-ylidene)dinaphthalen-2-ol] (Lumogen) and 2,2'-(1E,1'E)-hydrazine-1,2-diylidenebis(methan-1-yl-1-ylidene)diphenol (salicylaldazine) in the solid state and in sol

artículo científico publicado en 2013

The synergy of different solid-state techniques to elucidate the supramolecular assembly of two 1H-benzotriazole polymorphs

scientific article published on 01 September 2019

The tautomeric structures of 3(5),3′(5′)-azopyrazole [(E)-1,2-di(1H-pyrazol-3(5)-yl)diazene)]: The combined use of NMR and electronic spectroscopies with DFT calculations

The tautomerism of 1H-pyrazole-3(5)-(N-tert-butyl)carboxamide in the solid state and in solution.

artículo científico publicado en 2005

The tautomerism of Omeprazole in solution: a 1H and 13C NMR study

artículo científico publicado en 2004

The tautomerism of fluorinated indazolinones in the solid state

The use of chemical shifts vs. coupling constants for studying tautomerism: a combined experimental and theoretical approach

Theoretical Study of Intramolecular Interactions in Peri-Substituted Naphthalenes: Chalcogen and Hydrogen Bonds

artículo científico publicado en 2017

Theoretical Study of the Influence of Electric Fields on Hydrogen-Bonded Acid−Base Complexes

Theoretical and Experimental NMR Study of a Series of Five Nitrobenzene-1,2-Diamines

Theoretical calculations of a model of NOS indazole inhibitors: interaction of aromatic compounds with Zn-porphyrins

artículo científico publicado en 2009

Theoretical models of directional proton molecular transport

artículo científico publicado en 2006

Theoretical studies of aza analogues of platonic hydrocarbons

Theoretical studies of aza analogues of platonic hydrocarbons

Theoretical studies of parent 1-, 2-, 3-pyrazolines and their methylated derivatives

Theoretical studies on aza-analogs of platonic hydrocarbons

Theoretical study of 31P, 31P coupling constants in cyclotriphosphazenes

artículo científico publicado en 2005

Theoretical study of HCN and HNC neutral and charged clusters

artículo científico publicado en 2005

Theoretical study of complexes and fluoride cation transfer between N2F+ and electron donors

artículo científico publicado en 2007

Theoretical study of dihydrogen bonds between (XH)2, X = Li, Na, BeH, and MgH, and weak hydrogen bond donors (HCN, HNC, and HCCH)

artículo científico publicado en 2006

Theoretical study of neutral and protonated triple bonded molecules formed between C, N, Si, P, B and Al

Theoretical study of some λ5 -phosphinines and their NMR spectra

scientific article published on 19 August 2019

Theoretical study of the 1:1 and 2:1 (homo- and heterochiral) complexes of XOOX' (X, X' = H, CH3) with lithium cation

scientific article published on 07 June 2011

Theoretical study of the 1:1 complexes between carbon monoxide and hypohalous acids

artículo científico publicado en 2009

Theoretical study of the Si-H group as potential hydrogen bond donor

Theoretical study of the mutarotation of erythrose and threose: acid catalysis.

artículo científico publicado en 2013

Topological analysis of the electron density distribution in perturbed systems. I. Effect of charge on the bond properties of hydrogen fluoride

artículo científico publicado en 2005

Topological properties of the electrostatic potential in weak and moderate N...H hydrogen bonds

artículo científico publicado en 2007

Traditional and ion-pair halogen-bonded complexes between chlorine and bromine derivatives and a nitrogen-heterocyclic carbene

scientific article published on 18 September 2014

Trapping CO2 by Adduct Formation with Nitrogen Heterocyclic Carbenes (NHCs): A Theoretical Study.

artículo científico publicado en 2017

Trapping one electron between three beryllium atoms. Very strong one-electron three-center bonds

artículo científico publicado en 2018

Tuning the interaction energy of hydrogen bonds: the effect of the substituent

artículo científico publicado en 2011

Two polymorphs of 8-hydroxycarbostyril: X-ray crystallography, solid-state NMR and DFT calculations

Two-, three-, and four-bond N–F spin–spin coupling constants in fluoroazines

Two-Bond13C−15N Spin−Spin Coupling Constants (2hJC-N) Across C−H−N Hydrogen Bonds†

Two-Bond15N−19F Spin−Spin Coupling Constants (2hJN-F) across N−H+...F Hydrogen Bonds

Two-Bond19F−15N Spin−Spin Coupling Constants (2hJF-N) across F−H···N Hydrogen Bonds

Understanding the Aldo-Enediolate Tautomerism of Glycolaldehyde in Basic Aqueous Solutions

artículo científico publicado en 2015

Unprecedented 1,3-Diaza[3]ferrocenophane Scaffold as Molecular Probe for Anions

artículo científico publicado en 2011

Unusual acid-base properties of the P4 molecule in hydrogen-, halogen-, and pnicogen-bonded complexes

artículo científico publicado en 2016

Unusual substituent effects on the bonding of iminoboranes

artículo científico publicado en 2007

Using (FH)2 and (FH)3 to Bridge the σ-Hole and the Lone Pair at P in Complexes with H2 XP, for X=CH3 , OH, H, CCH, F, Cl, NC, and CN.

artículo científico publicado en 2016

Using one halogen bond to change the nature of a second bond in ternary complexes with PCl and FCl halogen bonds

artículo científico publicado en 2017

Variations in the structures and binding energies of binary complexes with HBO

Vibrational spectra of 3,5-dimethylpyrazole and deuterated derivatives

artículo científico publicado en 2000

Weak Interactions Get Strong: Synergy between Tetrel and Alkaline-Earth Bonds

artículo científico publicado en 2019

Weak interactions between hypohalous acids and dimethylchalcogens

artículo científico publicado en 2012

Weak interactions within nitryl halide heterodimers

Weakly bound complexes of N2O: an ab initio theoretical analysis toward the design of N2O receptors

artículo científico publicado en 2007

What Types of Noncovalent Bonds Stabilize Dimers (XCP)2, for X = CN, Cl, F, and H?

artículo científico publicado en 2019

[1,2,3]Triazolo[1,5-a]pyridyl phosphines reflecting the influence of phosphorus lone pair orientation on spectroscopic properties

artículo científico publicado en 2010

σ–σ and σ–π pnicogen bonds in complexes H2XP:PCX, for X = F, Cl, OH, NC, CN, CCH, CH3, and H

Dominio Público Uruguay está sostenido por:

Acerca de Dominio Público Uruguay

Ayuda