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

Yue Li; John E. McGrady; Tomas Baer

doi:10.1021/ja012630m

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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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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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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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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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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Hartree-Fock and density functional theory study of remote substituent effects on heterolytic Fe―C bond energies of p -G-C6 H4 CH2 Fe(CO)2 (η5 -C5 H5 ) and p -G-C6 H4 (H)(CN)CFe(CO)2 (η5 -C5 H5 )

Journal of Physical Organic Chemistry ◽

10.1002/poc.1865 ◽

2011 ◽

Vol 25 (1) ◽

pp. 32-41 ◽

Cited By ~ 8

Author(s):

Qing Zeng ◽

Zucheng Li

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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