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Lista de obras de Janet E Del Bene

(19)F-(19)F and (19)F-(1)H spin-spin coupling constants in cyclic FH polymers (FH)(n), n=2-6.

artículo científico publicado en 2007

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

artículo científico publicado en 2002

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

A comparative study of H+ and Li+ interactions with oxygen bases

A molecular orbital study of lithium ion association with bases. I. The carbonyl bases R2CO

A molecular orbital study of lithium ion association with bases. The excited carbonyl bases R2CO

article

A molecular orbital study of protonation. Geometry and basis set dependence of computed proton affinities

A quantum chemical mechanism for the water-initiated decomposition of silica

A theoretical study of the neutral, protonated, and deprotonated trimers of HF and HCl

Ab initio study of complexes with two cations as N-H donors to F-: structures and spin-spin coupling constants across N-H-F hydrogen bonds

artículo científico publicado en 2005

Ab initio study of hydrogen bonding and proton transfer in 3:1 FH:NH3 and FH:collidine complexes: structures and one- and two-bond coupling constants across hydrogen bonds

artículo científico publicado en 2006

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 initio theoretical and matrix isolation experimental studies of hydrogen bonding. IV. The HBr:pyridine complex

Ab initio theoretical and matrix isolation experimental studies of hydrogen bonding: vibrational consequences of proton position in 1:1 complexes of HCl and 4-X-pyridines

An Ab Initio Study of the Structures and Selected Properties of 1,2-Dihydro-1,2-azaborine and Related Molecules.

artículo científico publicado en 2009

An ab initio molecular orbital study of substituted carbonyl compounds

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 complexes of HCl with the chloromethanes

An ab initio study of the structures and enthalpies of the hydrogen-bonded complexes of the acids H2O, H2S, HCN, and HCl with the anions OH−, SH−, CN−, and Cl−

Attacking Boron Nucleophiles: NMR Properties of Five-Membered Diazaborole Rings

scientific article published on 01 January 2007

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

artículo científico publicado en 2017

B4H4 and B4(CH3)4 as Unique Electron Donors in Hydrogen-Bonded and Halogen-Bonded Complexes

artículo científico publicado en 2016

Basis set dependence of correlation corrections to protonation energies

Basis-set effects on computed acid-base interaction energies using the Dunning correlation-consistent polarized split-valence basis sets

Beyond the halogen bond: general discussion

scientific article published on 01 October 2017

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 Changes in One-bond Spin−spin Coupling Constants in Acids Be Related to Gas-Phase Proton Affinities of Bases?

artículo científico publicado en 2007

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

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

artículo científico publicado en 2017

Carbon-Carbon Bonding between Nitrogen Heterocyclic Carbenes and CO2.

artículo científico publicado en 2017

Characterizing Complexes with F−Li+−F Lithium Bonds: Structures, Binding Energies, and Spin−Spin Coupling Constants

artículo científico publicado en 2009

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

Characterizing hydrogen bonding and proton transfer in 2:1 FH:NH3 and FH:collidine complexes through one- and two-bond spin-spin coupling constants across hydrogen bonds

artículo científico publicado en 2005

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 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

Complexes with N-H(+)-P hydrogen bonds: structures, binding energies, and spin-spin coupling constants

artículo científico publicado en 2007

Computational approaches and sigma-hole interactions: general discussion.

artículo científico publicado en 2017

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

Cooperativity and proton transfer in hydrogen-bonded triads.

artículo científico publicado en 2005

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

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

artículo científico publicado en 2010

Does the A.T or G.C base-pair possess enhanced stability? Quantifying the effects of CH...O interactions and secondary interactions on base-pair stability using a phenomenological analysis and ab initio calculations

artículo científico publicado en 2007

Experimental infrared spectra of matrix isolated complexes of HCl with 4-substituted pyridines. Evaluation of anharmonicity and matrix effects using data from ab initio calculations

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

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

artículo científico publicado en 2012

Geometry, basis set, and correlation energy dependence of computed protonation energies of carbonyl bases

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

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 between hydrogen halides and unsaturated hydrocarbons

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

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

scientific article published on 29 August 2012

Karplus-type equations for 1J(X-Y) in molecules HmX-YHn: (X, Y = N, O, P, S).

artículo científico publicado en 2006

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

artículo científico publicado en 2017

Low-energy electronic states of methylene

Molecular orbital theory of the hydrogen bond

Molecular orbital theory of the hydrogen bond

Molecular orbital theory of the hydrogen bond

Molecular orbital theory of the hydrogen bond. IV. The dimers ROH···OCH2

Molecular orbital theory of the hydrogen bond. PI electrons as proton acceptors

Molecular orbital theory of the hydrogen bond. The effect of intramolecular hydrogen bonding on n orbital energies and n → π* transition energies in β-hydroxyacrolein

Molecular orbital theory of the hydrogen bond. V. Hydrogen bonding through the lone pair and the pi system in HF–HCN

Molecular orbital theory of the hydrogen bond. VIII. Hydrogen bonding in H2OH2CO in relaxed singlet and triplet n → π* states

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

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 Relationship between the Preferred Site of Hydrogen Bonding and Protonation

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

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

Predicted signs of reduced two-bond spin-spin coupling constants (2hKX-Y) across X-H-Y hydrogen bonds

artículo científico publicado en 2004

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

Probing the proton-transfer coordinate of complexes with F--H...P hydrogen bonds using one- and two-bond spin-spin coupling constants

artículo científico publicado en 2007

Properties of Cationic Pnicogen-Bonded Complexes F4–nHnP+:N-Base with F–P···N Linear and n = 0–3

artículo científico publicado en 2015

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

Proton-Bound Homodimers: How Are the Binding Energies Related to Proton Affinities?

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?

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

artículo científico publicado en 2008

Solid-state chemistry and applications: general discussion

artículo científico publicado en 2017

Solvent effects on one-bond BLi coupling constants in boryllithium compounds

artículo científico publicado en 2007

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

Spin-spin coupling constants for water polymers and hydronium ion complexes with water

Spin–spin coupling across intramolecular NH+N hydrogen bonds in models for proton sponges: anab initio investigation

artículo científico publicado en 2008

Spin−Spin Coupling across Intermolecular F−Cl···N Halogen Bonds

artículo científico publicado en 2008

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

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

Substituent Effects on the Properties of Pnicogen-Bonded Complexes H2XP:PYH2, for X, Y = F, Cl, OH, NC, CCH, CH3, CN, and H

artículo científico publicado en 2014

Substitution and protonation effects on spin-spin coupling constants in prototypical aromatic rings: C6H6, C5H5N and C5H5P.

artículo científico publicado en 2006

Systematic ab Initio Study of15N−15N and15N−1H Spin−Spin Coupling Constants Across N−H+−N Hydrogen Bonds: Predicting N−N and N−H Coupling Constants and Relating Them to Hydrogen Bond Type

artículo científico publicado en 2006

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

article

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

artículo científico publicado en 2011

The electronic absorption spectra of ClOCl and ClClO. An ab initio EOM-CCSD(T) investigation

The halogen bond in solution: general discussion.

artículo científico publicado en 2017

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

Two-Bond Spin–Spin Coupling Constants (2hJXY) Across XHY Hydrogen Bonds: Some Fundamental Questions

Unusual substituent effects on the bonding of iminoboranes

artículo científico publicado en 2007

Using beryllium bonds to change halogen bonds from traditional to chlorine-shared to ion-pair bonds

artículo científico publicado en 2014

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

Variation of One-bond X−Y Coupling Constants1J(X−Y) and the Components of1J(X−Y) with Rotation about the X−Y Bond for Molecules HmX−YHn, with X, Y =15N,17O,31P,33S: The Importance of Nonbonding Pairs of Electrons

artículo científico publicado en 2007

Vibrational averaging of NMR properties for an N–H–N hydrogen bond

Vibrational spectroscopy of the hydrogen bond: An ab initio quantum-chemical perspective

article

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

artículo científico publicado en 2019

What a difference a decade makes: progress in ab initio studies of the hydrogen bond

article by Janet E Del Bene & Meredith J.T Jordan published October 2001 in Computational and Theoretical Chemistry

What factors determine whether a proton-bound homodimer has a symmetric or an asymmetric hydrogen bond?

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