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)

Qing Zeng; Zucheng Li; Yujie Zhang; Zhirong Sun; Yingzi Wang; Fubin Jiang

doi:10.1002/poc.3014

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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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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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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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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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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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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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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Ab initio Hartree–Fock and density functional theory study on molecular structures, energies, and vibrational frequencies of conformations of 2-hydroxy-3-nitropyridine and 3-hydroxy-2-nitropyridine

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2007.07.047 ◽

2008 ◽

Vol 70 (3) ◽

pp. 524-531 ◽

Cited By ~ 19

Author(s):

Fatih Ucun ◽

Vesile Güçlü ◽

Adnan Sağlam

Keyword(s):

Density Functional Theory ◽

Ab Initio ◽

Density Functional ◽

Vibrational Frequencies ◽

Molecular Structures ◽

Density Functional Theory Study ◽

Functional Theory ◽

Hartree Fock

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A comparative post-Hartree–Fock and density functional theory study of monochalcogenide diatomic molecules

Journal of Molecular Structure THEOCHEM ◽

10.1016/j.theochem.2008.05.018 ◽

2008 ◽

Vol 863 (1-3) ◽

pp. 79-83 ◽

Cited By ~ 7

Author(s):

Mâamar Rekhis ◽

Ourida Ouamerali ◽

Laurent Joubert ◽

Vincent Tognetti ◽

Carlo Adamo

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Diatomic Molecules ◽

Density Functional Theory Study ◽

Functional Theory ◽

Hartree Fock

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Spectroscopic identification of 2,4-pyrimidinedithiol; an experimental matrix isolation and ab initio Hartree–Fock and density functional theory study

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/s1386-1425(97)00278-3 ◽

1998 ◽

Vol 54 (5) ◽

pp. 685-693 ◽

Cited By ~ 20

Author(s):

Leszek Lapinski ◽

Maciej J. Nowak ◽

Robert Kołos ◽

Józef S. Kwiatkowski ◽

Jerzy Leszczyński

Keyword(s):

Density Functional Theory ◽

Ab Initio ◽

Density Functional ◽

Matrix Isolation ◽

Density Functional Theory Study ◽

Functional Theory ◽

Hartree Fock ◽

Spectroscopic Identification

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