Electronegativity in density functional theory: diatomic bond energies and hardness parameters

A. R. Orsky; M. A. Whitehead

doi:10.1139/v87-327

Electronegativity in density functional theory: diatomic bond energies and hardness parameters

Canadian Journal of Chemistry ◽

10.1139/v87-327 ◽

1987 ◽

Vol 65 (8) ◽

pp. 1970-1979 ◽

Cited By ~ 18

Author(s):

A. R. Orsky ◽

M. A. Whitehead

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Rate Of Change ◽

Bond Energies ◽

Functional Theory ◽

Acids And Bases

New definitions of the rate of change of electronegativity with charge, the hardness η, of an atom, are developed for acids A and bases B, where [Formula: see text] and [Formula: see text]. These definitions reproduce the experimental ordering of hard and soft acids and bases, and produce good trends in diatomic bond energies.

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PdnCO (n= 1,2): Accurate Ab Initio Bond Energies, Geometries, and Dipole Moments and the Applicability of Density Functional Theory for Fuel Cell Modeling

The Journal of Physical Chemistry B ◽

10.1021/jp064467t ◽

2006 ◽

Vol 110 (47) ◽

pp. 24030-24046 ◽

Cited By ~ 39

Author(s):

Nathan E. Schultz ◽

Benjamin F. Gherman ◽

Christopher J. Cramer ◽

Donald G. Truhlar

Keyword(s):

Density Functional Theory ◽

Fuel Cell ◽

Ab Initio ◽

Density Functional ◽

Dipole Moments ◽

Bond Energies ◽

Functional Theory ◽

Cell Modeling ◽

Fuel Cell Modeling

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Hartree-Fock and density functional theory study of remote substituent effects on heterolytic Fe-N bond energies ofp-G-C6H4NHFe(CO)2(η5-C5H5) andp-G-C6H4N(COMe)Fe(CO)2(η5-C5H5)

Journal of Physical Organic Chemistry ◽

10.1002/poc.3014 ◽

2012 ◽

Vol 25 (12) ◽

pp. 1275-1285 ◽

Cited By ~ 7

Author(s):

Qing Zeng ◽

Zucheng Li ◽

Yujie Zhang ◽

Zhirong Sun ◽

Yingzi Wang ◽

...

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Substituent Effects ◽

Density Functional Theory Study ◽

Bond Energies ◽

Functional Theory ◽

Hartree Fock ◽

Remote Substituent

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Remote substituent effects on homolytic FeC bond energies of p -G-C6 H4 CH2 Fe(CO)2 (η 5 -C5 H5 ) and p -G-C6 H4 (H)(CN)CFe(CO)2 (η 5 -C5 H5 ) studied by Hartree-Fock and density functional theory methods

Journal of Physical Organic Chemistry ◽

10.1002/poc.1828 ◽

2011 ◽

Vol 24 (11) ◽

pp. 1058-1066 ◽

Cited By ~ 9

Author(s):

Qing Zeng ◽

Zucheng Li

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Substituent Effects ◽

Bond Energies ◽

Functional Theory ◽

Hartree Fock ◽

Remote Substituent

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Metal−Benzene and Metal−CO Bond Energies in Neutral and Ionic C6H6Cr(CO)3Studied by Threshold Photoelectron−Photoion Coincidence Spectroscopy and Density Functional Theory

Journal of the American Chemical Society ◽

10.1021/ja012630m ◽

2002 ◽

Vol 124 (16) ◽

pp. 4487-4494 ◽

Cited By ~ 13

Author(s):

Yue Li ◽

John E. McGrady ◽

Tomas Baer

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Bond Energies ◽

Functional Theory ◽

Coincidence Spectroscopy

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Scaling exchange and correlation in the on-top density functional of multiconfiguration pair-density functional theory: effect on electronic excitation energies and bond energies

Theoretical Chemistry Accounts ◽

10.1007/s00214-019-2539-6 ◽

2020 ◽

Vol 139 (2) ◽

Cited By ~ 2

Author(s):

Davide Presti ◽

Jan Kadlec ◽

Donald G. Truhlar ◽

Laura Gagliardi

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Electronic Excitation ◽

Bond Energies ◽

Excitation Energies ◽

Functional Theory ◽

Pair Density ◽

Exchange And Correlation

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Bond Energies and Bonding Interactions in Fe(CO)5-n(N2)n(n= 0−5) and Cr(CO)6-n(N2)n(n= 0−6) Complexes: Density Functional Theory Calculations and Comparisons to Experimental Data

The Journal of Physical Chemistry A ◽

10.1021/jp003097k ◽

2001 ◽

Vol 105 (15) ◽

pp. 3773-3787 ◽

Cited By ~ 18

Author(s):

David L. Cedeño ◽

Eric Weitz ◽

Attila Bérces

Keyword(s):

Experimental Data ◽

Density Functional Theory ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Bond Energies ◽

Functional Theory

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Intermolecular interactions in organic crystals: gaining insight from electronic structure analysis by density functional theory

CrystEngComm ◽

10.1039/c4ce00411f ◽

2014 ◽

Vol 16 (31) ◽

pp. 7162-7171 ◽

Cited By ~ 6

Author(s):

Mingtao Zhang ◽

Tonglei Li

Keyword(s):

Density Functional Theory ◽

Electronic Structure ◽

Intermolecular Interactions ◽

Structure Analysis ◽

Density Functional ◽

Organic Crystals ◽

Conceptual Density Functional Theory ◽

Functional Theory ◽

Acids And Bases ◽

Gaining Insight

Conceptual density functional theory is exploited to extend the HSAB (hard and soft acids and bases) principle for investigating the locality and regioselectivity of intermolecular interactions in organic crystals.

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Remote substituent effects on homolytic Fe-N bond energies of p -G-C6 H4 NHFe(CO)2 (η5 -C5 H5 ) and p -G-C6 H4 (COMe)NFe(CO)2 (η5 -C5 H5 ) studied using Hartree-Fock and density functional theory methods

Journal of Physical Organic Chemistry ◽

10.1002/poc.2950 ◽

2012 ◽

Vol 25 (12) ◽

pp. 1119-1126 ◽

Cited By ~ 6

Author(s):

Qing Zeng ◽

Zucheng Li

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Substituent Effects ◽

Bond Energies ◽

Functional Theory ◽

Hartree Fock ◽

Remote Substituent

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Chemical Bond Energies of 3d Transition Metals Studied by Density Functional Theory

Journal of Chemical Theory and Computation ◽

10.1021/acs.jctc.8b00143 ◽

2018 ◽

Vol 14 (7) ◽

pp. 3479-3492 ◽

Cited By ~ 23

Author(s):

Klaus A. Moltved ◽

Kasper P. Kepp

Keyword(s):

Density Functional Theory ◽

Transition Metals ◽

Chemical Bond ◽

Density Functional ◽

Bond Energies ◽

Functional Theory

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Bond energies (Pt-NH3, Pt-Cl) and proton affinity of cisplatin: A density functional theory approach

Journal of Structural Chemistry ◽

10.1134/s0022476612030043 ◽

2012 ◽

Vol 53 (3) ◽

pp. 436-442 ◽

Cited By ~ 2

Author(s):

M. Juhász ◽

S. Takahashi ◽

S. Arulmozhiraja ◽

T. Fujii

Keyword(s):

Density Functional Theory ◽

Proton Affinity ◽

Density Functional ◽

Theory Approach ◽

Bond Energies ◽

Functional Theory

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