Density functional theory study of substituent effects on gas-phase heterolytic Fe-O and Fe-S bond energies ofm-G-C6H4OFe(CO)2(η5-C5H5) andm-G-C6H4SFe(CO)2(η5-C5H5)

Qing Zeng; Zucheng Li; Yi-Bo Wang; Huaqiang Zhai; Bin Liu; Ou Tao; Ling Dong; Jun Guan; Yujie Zhang

doi:10.1002/poc.3582

Density functional theory study of substituent effects on gas-phase heterolytic Fe-O and Fe-S bond energies ofm-G-C6H4OFe(CO)2(η5-C5H5) andm-G-C6H4SFe(CO)2(η5-C5H5)

Journal of Physical Organic Chemistry ◽

10.1002/poc.3582 ◽

2016 ◽

Vol 30 (1) ◽

pp. e3582 ◽

Cited By ~ 2

Author(s):

Qing Zeng ◽

Zucheng Li ◽

Yi-Bo Wang ◽

Huaqiang Zhai ◽

Bin Liu ◽

...

Keyword(s):

Density Functional Theory ◽

Gas Phase ◽

Density Functional ◽

Substituent Effects ◽

Density Functional Theory Study ◽

Bond Energies ◽

Functional Theory

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Hartree-Fock and density functional theory study of remote substituent effects on gas-phase heterolytic Fe-O and Fe-S bond energies of p -G-C6 H4 OFe(CO)2 (η 5 -C5 H5 ) and p -G-C6 H4 SFe(CO)2 (η 5 -C5 H5 )

Journal of Physical Organic Chemistry ◽

10.1002/poc.3252 ◽

2013 ◽

Vol 27 (2) ◽

pp. 142-155 ◽

Cited By ~ 4

Author(s):

Qing Zeng ◽

Zucheng Li ◽

Daxiong Han ◽

Ling Dong ◽

Huaqiang Zhai ◽

...

Keyword(s):

Density Functional Theory ◽

Gas Phase ◽

Density Functional ◽

Substituent Effects ◽

Density Functional Theory Study ◽

Bond Energies ◽

Functional Theory ◽

Hartree Fock ◽

Remote Substituent

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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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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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Substituent effects on gas-phase homolytic Fe-O and Fe-S bond energies of m -G-C6 H4 OFe(CO)2 (η5 -C5 H5 ) and m -G-C6 H4 SFe(CO)2 (η5 -C5 H5 ) studied using Hartree-Fock and density functional theory methods

Journal of Physical Organic Chemistry ◽

10.1002/poc.3514 ◽

2015 ◽

Vol 29 (4) ◽

pp. 172-184 ◽

Cited By ~ 4

Author(s):

Qing Zeng ◽

Zucheng Li ◽

Yi-Bo Wang ◽

Huaqiang Zhai ◽

Ou Tao ◽

...

Keyword(s):

Density Functional Theory ◽

Gas Phase ◽

Density Functional ◽

Substituent Effects ◽

Bond Energies ◽

Functional Theory ◽

Hartree Fock

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Substituent effects on gas-phase homolytic Fe-N bond energies of m -G-C6 H4 NHFe(CO)2 (η5 -C5 H5 ) and m -G-C6 H4 N(COMe)Fe(CO)2 (η5 -C5 H5 ) studied using density functional theory methods

Journal of Physical Organic Chemistry ◽

10.1002/poc.3782 ◽

2017 ◽

Vol 31 (4) ◽

pp. e3782

Author(s):

Qing Zeng ◽

Zucheng Li ◽

Yi-Bo Wang

Keyword(s):

Density Functional Theory ◽

Gas Phase ◽

Density Functional ◽

Substituent Effects ◽

Bond Energies ◽

Functional Theory

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Remote substituent effects on gas-phase homolytic Fe-O and Fe-S bond energies of p -G-C6 H4 OFe(CO)2 (η 5 -C5 H5 ) and p -G-C6 H4 SFe(CO)2 (η 5 -C5 H5 ) studied using Hartree-Fock and density functional theory methods

Journal of Physical Organic Chemistry ◽

10.1002/poc.3152 ◽

2013 ◽

Vol 26 (8) ◽

pp. 664-674 ◽

Cited By ~ 7

Author(s):

Qing Zeng ◽

Zucheng Li ◽

Ling Dong ◽

Daxiong Han ◽

Rufeng Wang ◽

...

Keyword(s):

Density Functional Theory ◽

Gas Phase ◽

Density Functional ◽

Substituent Effects ◽

Bond Energies ◽

Functional Theory ◽

Hartree Fock ◽

Remote Substituent

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Density Functional Theory Study of the Gas Phase and Surface Reaction Kinetics for the MOVPE Growth of GaAs1–yBiy

The Journal of Physical Chemistry A ◽

10.1021/acs.jpca.9b10399 ◽

2020 ◽

Vol 124 (9) ◽

pp. 1682-1697

Author(s):

Ryan C. Lucas ◽

Dane Morgan ◽

Thomas F. Kuech

Keyword(s):

Density Functional Theory ◽

Reaction Kinetics ◽

Gas Phase ◽

Density Functional ◽

Surface Reaction ◽

Density Functional Theory Study ◽

Functional Theory ◽

Movpe Growth ◽

Surface Reaction Kinetics

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Resonance and field/inductive substituent effects on the gas-phase acidities ofpara-substituted phenols: a direct approach employing density functional theory

Journal of Physical Organic Chemistry ◽

10.1002/poc.850 ◽

2005 ◽

Vol 18 (3) ◽

pp. 210-216 ◽

Cited By ~ 16

Author(s):

Josiah B. Barbour ◽

Joel M. Karty

Keyword(s):

Density Functional Theory ◽

Gas Phase ◽

Density Functional ◽

Substituent Effects ◽

Direct Approach ◽

Substituted Phenols ◽

Functional Theory

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Time dependent density functional theory study of the near-edge x-ray absorption fine structure of benzene in gas phase and on metal surfaces

The Journal of Chemical Physics ◽

10.1063/1.2967190 ◽

2008 ◽

Vol 129 (6) ◽

pp. 064705 ◽

Cited By ~ 22

Author(s):

Frans A. Asmuruf ◽

Nicholas A. Besley

Keyword(s):

Density Functional Theory ◽

Fine Structure ◽

Gas Phase ◽

Density Functional ◽

Time Dependent ◽

Density Functional Theory Study ◽

Functional Theory ◽

X Ray ◽

X Ray Absorption ◽

Dependent Density

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Density Functional Theory Study of ATA, BTAH, and BTAOH as Copper Corrosion Inhibitors: Adsorption onto Cu(111) from Gas Phase

Langmuir ◽

10.1021/la1019789 ◽

2010 ◽

Vol 26 (18) ◽

pp. 14582-14593 ◽

Cited By ~ 81

Author(s):

Anton Kokalj ◽

Sebastijan Peljhan

Keyword(s):

Density Functional Theory ◽

Gas Phase ◽

Density Functional ◽

Corrosion Inhibitors ◽

Density Functional Theory Study ◽

Copper Corrosion ◽

Functional Theory

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