Filtros de búsqueda

Lista de obras de Jordi Poater

A Critical Assessment of the Performance of Magnetic and Electronic Indices of Aromaticity

A Test to Evaluate the Performance of Aromaticity Descriptors in All-Metal and Semimetal Clusters. An Appraisal of Electronic and Magnetic Indicators of Aromaticity

article by Ferran Feixas et al published 18 March 2010 in Journal of Chemical Theory and Computation

A donor-functionalized, silyl-substituted pentadienyllithium: structural insight from experiment and theory

artículo científico publicado en 2011

A model of the chemical bond must be rooted in quantum mechanics, provide insight, and possess predictive power

artículo científico publicado en 2006

A simple link between hydrocarbon and borohydride chemistries

artículo científico publicado en 2013

A trinuclear Pt(II) compound with short Pt-Pt-Pt contacts. An analysis of the influence of pi-pi stacking interactions on the strength and length of the Pt-Pt bond

artículo científico publicado en 2005

Ab initio and DFT modeling of stereoselective deamination of aziridines by nitrosyl chloride

Ab initio design of chelating ligands relevant to Alzheimer's disease: influence of metalloaromaticity

artículo científico publicado en 2011

Activation Strain Analyses of Counterion and Solvent Effects on the Ion-Pair SN 2 Reaction of NH2- and CH3 Cl

scientific article published on 11 November 2019

Adenine versus guanine quartets in aqueous solution: dispersion-corrected DFT study on the differences in π-stacking and hydrogen-bonding behavior

Alkali Metal Complexes of Silyl-Substitutedansa-(Tris)allyl Ligands: Metal-, Co-Ligand- and Substituent-Dependent Stereochemistry

All-metal aromatic clusters M42− (M = B, Al, and Ga). Are π-electrons distortive or not? ⬇️

artículo científico publicado el 20 de octubre de 2011

An Analysis of the Isomerization Energies of 1,2-/1,3-Diazacyclobutadiene, Pyrazole/Imidazole, and Pyridazine/Pyrimidine with the Turn-Upside-Down Approach

article

An analysis of the changes in aromaticity and planarity along the reaction path of the simplest Diels–Alder reaction. Exploring the validity of different indicators of aromaticity

Analysis of Electron Delocalization in Aromatic Systems: Individual Molecular Orbital Contributions to Para-Delocalization Indexes (PDI)

artículo científico publicado en 2006

Analysis of Hückel’s [4n+ 2] Rule through Electronic Delocalization Measures†

artículo científico publicado en 2008

Analysis of electronic delocalization in buckminsterfullerene (C60)

Analysis of the Aromaticity of Five-Membered Heterometallacycles Containing Os, Ru, Rh, and Ir

Analysis of the Effects ofN-Substituents on Some Aspects of the Aromaticity of Imidazoles and Pyrazoles

scientific article published on 14 July 2011

Analysis of the Relative Stabilities of Ortho, Meta, and Para MClY(XC4H4)(PH3)2 Heterometallabenzenes (M = Rh, Ir; X = N, P; Y = Cl and M = Ru, Os; X = N, P; Y = CO)

Analysis of the effect of changing the a0 parameter of the Becke3-LYP hybrid functional on the transition state geometries and energy barriers in a series of prototypical reactions

Are nucleus-independent (NICS) and 1 H NMR chemical shifts good indicators of aromaticity in π-stacked polyfluorenes?

Aromatic properties of 8-hydroxyquinoline and its metal complexes

Aromaticity Analysis of Lithium Cation/ π Complexes of Aromatic Systems

artículo científico publicado en 2005

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

Aromaticity and electronic delocalization in all-metal clusters with single, double, and triple aromatic character

Aromaticity changes along the reaction coordinate connecting the cyclobutadiene dimer to cubane and the benzene dimer to hexaprismane

Aromaticity of Distorted Benzene Rings: Exploring the Validity of Different Indicators of Aromaticity

scientific article published on 21 April 2007

Assessment of Clar's aromatic π-sextet rule by means of PDI, NICS and HOMA indicators of local aromaticity

B-DNA model systems in non-terran bio-solvents: implications for structure, stability and replication

artículo científico publicado en 2017

B-DNA structure and stability: the role of hydrogen bonding, π–π stacking interactions, twist-angle, and solvation

artículo científico publicado en 2014

Binding of 6-mer single-stranded homo-nucleotides to poly(3,4-ethylenedioxythiophene): specific hydrogen bonds with guanine

Bonding in Methylalkalimetals (CH3M)n(M = Li, Na, K;n= 1, 4). Agreement and Divergences between AIM and ELF Analyses†

artículo científico publicado en 2006

Carbon monoxide insertion at a heavy p-block element: unprecedented formation of a cationic bismuth carbamoyl

artículo científico publicado en 2019

Chemical basis for the recognition of trimethyllysine by epigenetic reader proteins.

artículo científico publicado en 2015

Comment on the “Nature of Bonding in the Thermal Cyclization of (Z)-1,2,4,6-Heptatetraene and Its Heterosubstituted Analogues”

artículo científico publicado en 2005

Comparison between Alkalimetal and Group 11 Transition Metal Halide and Hydride Tetramers: Molecular Structure and Bonding

artículo científico publicado en 2013

Comparison of the AIM Delocalization Index and the Mayer and Fuzzy Atom Bond Orders

artículo científico publicado en 2005

Correction: Planar vs. three-dimensional X62-, X2Y42-, and X3Y32- (X, Y = B, Al, Ga) metal clusters: an analysis of their relative energies through the turn-upside-down approach

artículo científico publicado en 2018

Diastereoselective Synthesis of Fulleropyrrolidines from Suitably Functionalized Chiral Cyclobutanes

artículo científico publicado en 2005

Didehydrophenanthrenes: Structure, Singlet−Triplet Splitting, and Aromaticity

artículo científico publicado en 2007

Discrepancy between common local aromaticity measures in a series of carbazole derivatives

Distortion-Controlled Redshift of Organic Dye Molecules

artículo científico publicado en 2020

Double CH Activation of a Masked Cationic Bismuth Amide

artículo científico publicado en 2018

Effects of Solvation on the Pairing of Electrons in a Series of Simple Molecules and in the Menshutkin Reaction

Electroactive polymers for the detection of morphine

Electron Fluctuation in Pericyclic and Pseudopericyclic Reactions

artículo científico publicado en 2006

Electron pairing analysis of the Fischer-type chromium–carbene complexes (CO)5CrC(X)R (X=H, OH, OCH3, NH2, NHCH3 and R=H, CH3, CHCH2, Ph, CCH )

Electron-pairing analysis from localization and delocalization indices in the framework of the atoms-in-molecules theory

Examining the Planarity of Poly(3,4-ethylenedioxythiophene): Consideration of Self-Rigidification, Electronic, and Geometric Effects

scientific article published on 01 January 2010

Examining the formation of specific interactions between poly(3,4-ethylenedioxythiophene) and nucleotide bases

scholarly article in RSC Advances, vol. 3 no. 8, 2013

Excess charge delocalization in organic and biological molecules: some theoretical notions

Fmoc-RGDS based fibrils: atomistic details of their hierarchical assembly.

artículo científico publicado en 2015

Formation of a Trifluorophosphane Platinum(II) Complex by P-F Bond Activation of Phosphorus Pentafluoride with a Pt0 Complex

artículo científico publicado en 2016

Ground and Low-Lying States of Cu2+−H2O. A Difficult Case for Density Functional Methods

Hydrogen bonding and aromaticity in the guanine–cytosine base pair interacting with metal cations (M = Cu+, Ca2+and Cu2+)

Hydrogen-hydrogen bonding in planar biphenyl, predicted by atoms-in-molecules theory, does not exist.

artículo científico publicado en 2006

Hypervalent versus Nonhypervalent Carbon in Noble-Gas Complexes

artículo científico publicado en 2008

Hückel's Rule of Aromaticity Categorizes Aromatic closo Boron Hydride Clusters

artículo científico publicado en 2016

Local Aromaticity of [n]Acenes, [n]Phenacenes, and [n]Helicenes (n= 1−9)

Local Aromaticity of [n]Acenes, [n]Phenacenes, and [n]Helicenes (n= 1−9)

artículo científico publicado en 2005

Local Aromaticity of the Lowest-Lying Singlet States of [n]Acenes (n= 6−9)

scientific article published on 01 December 2005

Local Aromaticity of the Six-Membered Rings in Pyracylene. A Difficult Case for the NICS Indicator of Aromaticity

artículo científico publicado en 2004

Local aromaticity in natural nucleobases and their size-expanded benzo-fused derivatives.

artículo científico publicado en 2006

Metalloaromaticity

Modeling the structure-property relationships of nanoneedles: A journey toward nanomedicine

artículo científico

Molecular structures of M2N22− (M and N = B, Al, and Ga) clusters using the gradient embedded genetic algorithm ⬇️

artículo científico publicado el 18 de septiembre de 2012

Nature of the Ru-NO Coordination Bond: Kohn-Sham Molecular Orbital and Energy Decomposition Analysis

artículo científico publicado en 2017

New Insights in Chemical Reactivity by Means of Electron Pairing Analysis

New Insights in Chemical Reactivity by Means of Electron Pairing Analysis

New Solids Based on B12N12Fullerenes

Nuclear magnetic resonance chemical shifts with the statistical average of orbital-dependent model potentials in Kohn–Sham density functional theory

Octahedral aromaticity in 2S+1A1g X6q clusters (X = Li–C and Be–Si, S = 0–3, and q = −2 to +4)

artículo científico publicado en 2016

On the electron-pair nature of the hydrogen bond in the framework of the atoms in molecules theory

On the electronic structure of second generation Hoveyda–Grubbs alkene metathesis precursors

On the performance of some aromaticity indices: A critical assessment using a test set

artículo científico publicado en 2008

Open-shell jellium aromaticity in metal clusters

artículo científico publicado en 2019

Open-shell spherical aromaticity: the 2N2 + 2N + 1 (with S = N + ½) rule ⬇️

artículo científico publicado el 27 de septiembre de 2011

Path-dependency of energy decomposition analysis & the elusive nature of bonding

artículo científico publicado en 2022

Patterns of π-electron delocalization in aromatic and antiaromatic organic compounds in the light of Hückel's 4n + 2 rule

artículo científico publicado en 2010

Planar vs. three-dimensional X62−, X2Y42−, and X3Y32− (X, Y = B, Al, Ga) metal clusters: an analysis of their relative energies through the turn-upside-down approach

scientific article published on 01 August 2016

Polycyclic Benzenoids: Why Kinked is More Stable than Straight

artículo científico publicado en 2007

Probing Halogen-π versus CH-π Interactions in Molecular Balance

scientific article published on 29 September 2020

Probing Through-Space Polar-π Interactions in 2,6-Diarylphenols

scientific article published on 04 March 2019

Properties of poly(3-halidethiophene)s

artículo científico publicado en 2012

PyFrag 2019-Automating the exploration and analysis of reaction mechanisms

artículo científico publicado en 2019

Quantifying aromaticity with electron delocalisation measures

artículo científico

Rational design of near-infrared absorbing organic dyes: Controlling the HOMO-LUMO gap using quantitative molecular orbital theory

scientific article published on 01 December 2018

Reaction Mechanism and Regioselectivity of the Bingel-Hirsch Addition of Dimethyl Bromomalonate to La@C 2v -C82

artículo científico publicado en 2016

Reactivity of the Donor-Stabilized Silylenes [iPrNC(Ph)NiPr]2 Si and [iPrNC(NiPr2 )NiPr]2 Si: Activation of CO2 and CS2.

artículo científico publicado en 2015

Recognition of shorter and longer trimethyllysine analogues by epigenetic reader proteins

artículo científico publicado en 2018

Role of electron density and magnetic couplings on the nucleus-independent chemical shift (NICS) profiles of [2.2]paracyclophane and related species

artículo científico publicado en 2006

Routes of π-Electron Delocalization in 4-Substituted-1,2-benzoquinones†

artículo científico publicado en 2010

Selectivity in DNA replication. Interplay of steric shape, hydrogen bonds, π-stacking and solvent effects

artículo científico publicado en 2011

Solvent effects on hydrogen bonds in Watson–Crick, mismatched, and modified DNA base pairs

article

Stabilization of 2,6-Diarylanilinum Cation by Through-Space Cation-π Interactions.

artículo científico publicado en 2017

Stable Four-Coordinate Guanidinatosilicon(IV) Complexes with SiN3El Skeletons (El = S, Se, Te) and Si=El Double Bonds

artículo científico publicado en 2015

The Missing Entry in the Agostic–Anagostic Series: Rh(I)–η1-C Interactions in P(CH)P Pincer Complexes

artículo científico publicado en 2015

The calculation of electron localization and delocalization indices at the Hartree-Fock, density functional and post-Hartree-Fock levels of theory

Theoretical Evaluation of Electron Delocalization in Aromatic Molecules by Means of Atoms in Molecules (AIM) and Electron Localization Function (ELF) Topological Approaches

scientific article published on 01 October 2005

Theoretical studies on aromaticity of selected hydroxypyrones. Part 3#. Chelatoaromaticity phenomenon in metalcomplexes of hydroxypyrones

Through-Space Polar-π Interactions in 2,6-Diarylthiophenols

artículo científico publicado en 2020

Understanding Conjugation and Hyperconjugation from Electronic Delocalization Measures ⬇️

artículo científico publicado el 21 de septiembre de 2011

Understanding the differences between iron and palladium in cross-coupling reactions

scientific article published on 01 May 2019

Unraveling the origin of the relative stabilities of group 14 M2N2(2+) (M, N = C, Si, Ge, Sn, and Pb) isomer clusters.

artículo científico publicado en 2013

Unravelling Enzymatic Features in a Supramolecular Iridium Catalyst by Computational Calculations

artículo científico publicado en 2022

Why 1,2-quinone derivatives are more stable than their 2,3-analogues?

X2Y2 isomers: tuning structure and relative stability through electronegativity differences (X = H, Li, Na, F, Cl, Br, I; Y = O, S, Se, Te).

artículo científico publicado en 2013

para-Selective C-H Olefination of Aniline Derivatives via Pd/S,O-Ligand Catalysis

artículo científico publicado en 2019

π Aromaticity and Three-Dimensional Aromaticity: Two sides of the Same Coin?

artículo científico publicado en 2014

Dominio Público Uruguay está sostenido por:

Acerca de Dominio Público Uruguay

Ayuda