Janet E. Del Bene

发表

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.

Isaiah Shavitt, Steven C Zimmerman, I. Shavitt, 2007, Journal of the American Chemical Society.

IR and NMR properties of N-base:PH2F:BeX2 ternary and corresponding binary complexes stabilised by pnicogen and beryllium bonds

J. Elguero, I. Alkorta, Janet E. Del Bene, 2021 .

Complexes H2CO:PXH2 and HCO2H:PXH2 for X = NC, F, Cl, CN, OH, CCH, CH3, and H: Pnicogen Bonds and Hydrogen Bonds.

J. Elguero, I. Alkorta, Janet E. Del Bene, 2020, Chemphyschem : a European journal of chemical physics and physical chemistry.

Mutual Influence of Pnicogen Bonds and Beryllium Bonds: Energies and Structures in the Spotlight.

M. Yáñez, J. Elguero, I. Alkorta, 2020, The journal of physical chemistry. A.

Exploring N C tetrel and O S chalcogen bonds in HN(CH)SX:OCS systems, for X = F, NC, Cl, CN, CCH, and H

J. Elguero, I. Alkorta, Janet E. Del Bene, 2019, Chemical Physics Letters.

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

J. Elguero, I. Alkorta, Janet E. Del Bene, 2019, Molecules.

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

J. Elguero, I. Alkorta, Janet E. Del Bene, 2018, Chemphyschem : a European journal of chemical physics and physical chemistry.

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

J. Elguero, I. Alkorta, Janet E. Del Bene, 2017, The journal of physical chemistry. A.

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

J. Elguero, I. Alkorta, Janet E. Del Bene, 2017, Chemphyschem : a European journal of chemical physics and physical chemistry.

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

J. Elguero, I. Alkorta, Janet E. Del Bene, 2016, The journal of physical chemistry. A.

Properties of Cationic Pnicogen-Bonded Complexes F(4-n)H(n)P(+):N-Base with F-P···N Linear and n = 0-3.

J. Elguero, I. Alkorta, Janet E. Del Bene, 2015, The journal of physical chemistry. A.

Substituent effects on the properties of pnicogen-bonded complexes H₂XP:PYH₂, for X, Y = F, Cl, OH, NC, CCH, CH₃, CN, and H.

J. Elguero, I. Alkorta, Janet E. Del Bene, 2015, The journal of physical chemistry. A.

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

J. Elguero, I. Alkorta, Janet E. Del Bene, 2015, The journal of physical chemistry. A.

Influence of substituent effects on the formation of P···Cl pnicogen bonds or halogen bonds.

J. Elguero, I. Alkorta, Janet E. Del Bene, 2014, The journal of physical chemistry. A.

Pnicogen-bonded anionic complexes.

J. Elguero, I. Alkorta, Janet E. Del Bene, 2014, The journal of physical chemistry. A.

Pnicogen bonds between X═PH3 (X = O, S, NH, CH2) and phosphorus and nitrogen bases.

J. Elguero, I. Alkorta, Janet E. Del Bene, 2014, The journal of physical chemistry. A.

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

J. Elguero, I. Alkorta, Janet E. Del Bene, 2013, The journal of physical chemistry. A.

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.

J. Elguero, I. Alkorta, Janet E. Del Bene, 2013, The journal of physical chemistry. A.

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.

J. Elguero, I. Alkorta, Janet E. Del Bene, 2013, The journal of physical chemistry. A.

Pnicogen bonded complexes of PO2X (X = F, Cl) with nitrogen bases.

J. Elguero, I. Alkorta, Janet E. Del Bene, 2013, The journal of physical chemistry. A.

P···N pnicogen bonds in cationic complexes of F₄P⁺ and F₃HP⁺ with nitrogen bases.

J. Elguero, I. Alkorta, Janet E. Del Bene, 2015, The journal of physical chemistry. A.

New insights into factors influencing B-N bonding in X:BH(3-n)F(n) and X:BH(3-n)Cl(n) for X=N2, HCN, LiCN, H2CNH, NF3, NH3 and n=0-3: the importance of deformation.

M. Yáñez, J. Elguero, I. Alkorta, 2010, Chemistry.

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.

J. Elguero, I. Alkorta, Janet E. Del Bene, 2019, The journal of physical chemistry. A.

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

J. Elguero, I. Alkorta, Janet E. Del Bene, 2019, The journal of physical chemistry. A.

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.

J. Elguero, I. Alkorta, Janet E. Del Bene, 2019, The journal of physical chemistry. A.

Using protonation to change a Cl⋯N halogen bond in N-Base:ClOH complexes to a Cl⋯O halogen bond

J. Elguero, I. Alkorta, Janet E. Del Bene, 2018, Chemical Physics Letters.

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

J. Elguero, I. Alkorta, Janet E. Del Bene, 2017, Faraday discussions.

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

J. Elguero, I. Alkorta, Janet E. Del Bene, 2016, Physical chemistry chemical physics : PCCP.

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.

J. Elguero, I. Alkorta, Janet E. Del Bene, 2016, Chemphyschem : a European journal of chemical physics and physical chemistry.

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

J. Elguero, I. Alkorta, Janet E. Del Bene, 2016, Chemphyschem : a European journal of chemical physics and physical chemistry.

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.

M. Yáñez, I. Alkorta, O. Mó, 2008, Journal of chemical theory and computation.

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

J. Elguero, Janet E. Del Bene, 2007, Magnetic resonance in chemistry : MRC.

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

J. Elguero, I. Alkorta, Janet E. Del Bene, 2020, Magnetic resonance in chemistry : MRC.

Attacking boron nucleophiles: NMR properties of five-membered diazaborole rings.

M. Yáñez, J. Elguero, I. Alkorta, 2007, The journal of physical chemistry. A.

Cooperativity and proton transfer in hydrogen-bonded triads.

M. Yáñez, J. Elguero, I. Alkorta, 2005, Chemphyschem : a European journal of chemical physics and physical chemistry.

Reaction of ClF and Cl2 with PH2X: The oxidation of P(III) to P(V)

J. Elguero, I. Alkorta, Janet E. Del Bene, 2019, Chemical Physics Letters.

On the relationship between the preferred site of hydrogen bonding and protonation.

L. Radom, J. Elguero, Janet E. Del Bene, 2005, The journal of physical chemistry. A.

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

J. Elguero, I. Alkorta, Janet E. Del Bene, 2017, The journal of physical chemistry. A.

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

J. Elguero, I. Alkorta, Janet E. Del Bene, 2010, The journal of physical chemistry. A.

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

J. Elguero, I. Alkorta, Janet E. Del Bene, 2010, Magnetic resonance in chemistry : MRC.

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

J. Elguero, I. Alkorta, O. Mó, 2004 .

Unusual substituent effects on the bonding of iminoboranes.

M. Yáñez, J. Elguero, I. Alkorta, 2007, Physical chemistry chemical physics : PCCP.

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

J. Elguero, Ignacio Soteras, I. Alkorta, 2011, Physical chemistry chemical physics : PCCP.

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

J. Elguero, I. Alkorta, Janet E. Del Bene, 2006, Magnetic resonance in chemistry : MRC.

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).

M. Yáñez, J. Elguero, I. Alkorta, 2004, The Journal of chemical physics.

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 Selected F-Substituted Derivatives.

J. Elguero, I. Alkorta, Janet E. Del Bene, 2009, Journal of chemical theory and computation.

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

José Elguero, Ibon Alkorta, J. Elguero, 2012, The journal of physical chemistry. A.

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.

J. Elguero, I. Alkorta, Janet E. Del Bene, 2008, The journal of physical chemistry. A.

Perturbing the O–H…O Hydrogen Bond in 1-oxo-3-hydroxy-2-propene

J. Elguero, I. Alkorta, Janet E. Del Bene, 2021, Molecules.

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

L. Radom, Janet E. Del Bene, B. Chan, 2009 .

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.

J. Elguero, I. Alkorta, Janet E. Del Bene, 2020, Physical chemistry chemical physics : PCCP.

Probing C⋯S chalcogen bonds in complexes SC:SHX, for X = NO2, NC, F, Cl, CN, CCH, and NH2

J. Elguero, I. Alkorta, Janet E. Del Bene, 2019, Chemical Physics Letters.

Pnicogen bonds in complexes with CO and CS: differentiating properties

J. Elguero, I. Alkorta, Janet E. Del Bene, 2018, Molecular Physics.

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

M. Yáñez, J. Elguero, I. Alkorta, 2015, Physical chemistry chemical physics : PCCP.

Proton-bound homodimers: how are the binding energies related to proton affinities?

L. Radom, Janet E. Del Bene, B. Chan, 2007, Journal of the American Chemical Society.

Borylene as an electron-pair donor for P…B pnicogen bonds

J. Elguero, I. Alkorta, Janet E. Del Bene, 2017, Structural Chemistry.

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

José Elguero, Ibon Alkorta, J. Elguero, 2010, The journal of physical chemistry. A.

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

J. Elguero, I. Alkorta, Janet E. Del Bene, 2013 .

Probing the structures, binding energies, and spin-spin coupling constants of halogen-bonded Azine:ClF complexes

J. Elguero, I. Alkorta, Janet E. Del Bene, 2020 .

Unusual Complexes of P(CH)3 with FH, ClH, and ClF

J. Elguero, I. Alkorta, Janet E. Del Bene, 2020, Molecules.

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

J. Elguero, I. Alkorta, Janet E. Del Bene, 2018, Molecules.

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

J. Elguero, I. Alkorta, Janet E. Del Bene, 2017, Molecules.

Carbon-Carbon Bonding between Nitrogen Heterocyclic Carbenes and CO2.

J. Elguero, I. Alkorta, Janet E. Del Bene, 2017, The journal of physical chemistry. A.

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

José Elguero, Goar Sánchez-Sanz, Ibon Alkorta, 2017, The journal of physical chemistry. A.

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, and HF and Their Protonated and Deprotonated Ions

J. Elguero, I. Alkorta, Janet E. Del Bene, 2008, Journal of chemical theory and computation.

Microsolvation of the Be-F bond in complexes of BeF2, BeF3 –1, and BeF4 –2 with nH2O, for n = 1–6

J. Elguero, I. Alkorta, Janet E. Del Bene, 2021 .

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

J. Elguero, P. Provasi, I. Alkorta, 2008, Magnetic resonance in chemistry : MRC.

Ramsey terms for two-, three-, and four-bond coupling involving 15N and 17O in hydrogen-bonded and nonhydrogen-bonded systems: are coupling constants sensitive to RAHBs?

J. Elguero, I. Alkorta, Janet E. Del Bene, 2014 .

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.

J. Elguero, I. Alkorta, Janet E. Del Bene, 2011, Physical chemistry chemical physics : PCCP.

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.

J. Elguero, I. Alkorta, Janet E. Del Bene, 2011, The journal of physical chemistry. A.

Spin-spin coupling across intermolecular F-Cl...N halogen bonds.

J. Elguero, I. Alkorta, Janet E. Del Bene, 2008, The journal of physical chemistry. A.

Probing the proton‐transfer coordinate of complexes with FH…P hydrogen bonds using one‐ and two‐bond spin–spin coupling constants

J. Elguero, Janet E. Del Bene, 2007, Magnetic resonance in chemistry : MRC.

One-bond spin-spin coupling constants of X-1H proton donors in complexes with X-H-Y hydrogen bonds, for X = 13C, 15N, 17O, and 19F: predictions, comparisons, and relationships among 1J X-H, 1K X-H, and X-H distances.

J. Elguero, Janet E. Del Bene, 2004, Journal of the American Chemical Society.

Pnicogen-bonded complexes H(n)F(5-n)P:N-base, for n = 0-5.

J. Elguero, I. Alkorta, Janet E. Del Bene, 2014, The journal of physical chemistry. A.

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

J. Elguero, I. Alkorta, Janet E. Del Bene, 2010, The journal of physical chemistry. A.

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)(n)H(8-n), with n = 0, 1, 2, 4.

J. Elguero, I. Alkorta, Janet E. Del Bene, 2011, The journal of physical chemistry. A.

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

J. Elguero, I. Alkorta, Janet E. Del Bene, 2010 .

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

J. Elguero, I. Alkorta, Janet E. Del Bene, 2003 .

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

José Elguero, Goar Sánchez-Sanz, Ibon Alkorta, 2013, The journal of physical chemistry. A.

Structures, binding energies, and spin-spin coupling constants of geometric isomers of pnicogen homodimers (PHFX)2, X = F, Cl, CN, CH3, NC.

José Elguero, Ibon Alkorta, J. Elguero, 2012, The journal of physical chemistry. A.

Structures, energies, bonding, and NMR properties of pnicogen complexes H2XP:NXH2 (X ═ H, CH3, NH2, OH, F, Cl).

José Elguero, Ibon Alkorta, J. Elguero, 2011, The journal of physical chemistry. A.

15N,15N spin–spin coupling constants across N—H—N and N—H+—N hydrogen bonds: can coupling constants provide reliable estimates of N—N distances in biomolecules?

R. Bartlett, Janet E. Del Bene, S. Perera, 2001 .

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

J. Elguero, I. Alkorta, Janet E. Del Bene, 2018, The journal of physical chemistry. A.

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.

J. Elguero, I. Alkorta, Janet E. Del Bene, 2009, The journal of physical chemistry. A.

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

J. Elguero, I. Alkorta, Janet E. Del Bene, 2013, The journal of physical chemistry. A.

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

J. Elguero, I. Alkorta, Janet E. Del Bene, 2012, Journal of chemical theory and computation.

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

M. Yáñez, J. Elguero, I. Alkorta, 2006, The journal of physical chemistry. A.

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

J. Elguero, I. Alkorta, Janet E. Del Bene, 2009, The journal of physical chemistry. A.

Extensive theoretical studies of the hydrogen‐bonded complexes (H2O)2, (H2O)2H+, (HF)2, (HF)2H+, F2H−, and (NH3)2

H. Schaefer, H. Schaefer, M. Frisch, 1986 .

Basis set and correlation effects on computed proton affinities of some oxygen and nitrogen bases

Janet E. Del Bene, J. D. Bene, 1985 .

Molecular orbital theory of the hydrogen bond. 24. Ground‐state water–uracil complexes

Janet E. Del Bene, J. D. Bene, 1981 .

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

J. Elguero, I. Alkorta, Janet E. Del Bene, 2018, Molecules.

Proton-bound homodimers involving second-row atoms

L. Radom, Janet E. Del Bene, B. Chan, 2012, Theoretical Chemistry Accounts.

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

J. Elguero, Janet E. Del Bene, 2008, Solid state nuclear magnetic resonance.

Characterizing traditional and chlorine-shared halogen bonds in complexes of phosphine derivatives with ClF and Cl2.

José Elguero, Ibon Alkorta, J. Elguero, 2014, The journal of physical chemistry. A.

Spin-spin coupling across intermolecular F-Cl...N halogen bonds.

J. Elguero, I. Alkorta, Janet E. Del Bene, 2008, Journal of Physical Chemistry A.

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

J. Elguero, I. Alkorta, Janet E. Del Bene, 2013, The journal of physical chemistry. A.

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.

J. Elguero, Janet E. Del Bene, 2006, The journal of physical chemistry. A.

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.

J. Elguero, Janet E. Del Bene, 2005, The journal of physical chemistry. A.

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

J. Elguero, Janet E. Del Bene, 2004, Magnetic resonance in chemistry : MRC.

Interpreting 2hJ(F,N), 1hJ(H,N) and 1J(F,H) in the hydrogen‐bonded FH–collidine complex

R. Bartlett, J. Elguero, Janet E. Del Bene, 2002 .

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

J. Elguero, I. Alkorta, Janet E. Del Bene, 2014, Theoretical Chemistry Accounts.

A theoretical study of diborenes HLB=BLH for L=CO, NH3, OH2, PH3, SH2, ClH: structures, energies, and spin–spin coupling constants

M. Yáñez, J. Elguero, I. Alkorta, 2009 .

An ab initio molecular orbital study of the structures and energies of neutral and charged bimolecular complexes of NH3 with the hydrides AHn (A = N, O, F, P, S, and Cl)

Janet E. Del Bene, J. D. Bene, 1989 .

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

J. Elguero, Janet E. Del Bene, 2006, The journal of physical chemistry. A.

Pnicogen bonded complexes of PO2X (X = F, Cl) with nitrogen bases.

J. Elguero, I. Alkorta, Janet E. Del Bene, 2013, The journal of physical chemistry. A.