Mechanism and Substituent Effects of Benzene Arylation via a Phenyl Cation Strategy: A Density Functional Theory Study

ChemCatChem ◽

10.1002/cctc.201901120 ◽

2019 ◽

Vol 11 (20) ◽

pp. 5068-5076

Author(s):

Xiaoyan Li ◽

Ling Sun ◽

Qiaochu Zhang ◽

Shijun Li ◽

Yang Wang ◽

...

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Substituent Effects ◽

Density Functional Theory Study ◽

Functional Theory ◽

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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 ◽

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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Ab Initio MO and Density Functional Theory Study of Substituent Effects on Electron Attachment to Benzyl Chlorides

The Journal of Physical Chemistry A ◽

10.1021/jp993043e ◽

1999 ◽

Vol 103 (51) ◽

pp. 11469-11473 ◽

Author(s):

Piotr I. Dem'yanov ◽

Eugene M. Myshakin ◽

Gernot Boche ◽

Valery S. Petrosyan ◽

Leonid N. Alekseiko

Keyword(s):

Density Functional Theory ◽

Ab Initio ◽

Density Functional ◽

Substituent Effects ◽

Electron Attachment ◽

Density Functional Theory Study ◽

Functional Theory ◽

Benzyl Chlorides ◽

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A density functional theory study on mechanism and substituent effects of a base-free and catalyst-free synthesis of functionalized dihydrobenzoxazoles

International Journal of Quantum Chemistry ◽

10.1002/qua.25836 ◽

2018 ◽

Vol 119 (6) ◽

pp. e25836 ◽

Author(s):

Huimin Zhang ◽

Huining Bai ◽

Yuen Guo ◽

Donghui Wei ◽

Hui Chen ◽

...

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Substituent Effects ◽

Density Functional Theory Study ◽

Functional Theory ◽

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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 ◽

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 ◽

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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Density Functional Theory Study of Substituent Effects on the 1,3-Dipolar Cycloaddition Mechanism

10.22541/au.159078914.44654675 ◽

2020 ◽

Author(s):

Pengliag Sun ◽

Meng Liu ◽

Wei Pu ◽

Yi Jin ◽

Shixi Liu ◽

...

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Substituent Effects ◽

Dipolar Cycloaddition ◽

Density Functional Theory Study ◽

Functional Theory

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Substituent Effects on Benzdiyne: A Density Functional Theory Study

The Journal of Organic Chemistry ◽

10.1021/jo0267807 ◽

2003 ◽

Vol 68 (13) ◽

pp. 5084-5090 ◽

Author(s):

Sundaram Arulmozhiraja ◽

Tadatake Sato ◽

Akira Yabe

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Substituent Effects ◽

Density Functional Theory Study ◽

Functional Theory

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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 ◽

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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Substituent effects on the croconate dyes in dye sensitized solar cell applications: a density functional theory study

Journal of Molecular Modeling ◽

10.1007/s00894-015-2845-4 ◽

2015 ◽

Vol 21 (11) ◽

Author(s):

Ramesh Kumar Chitumalla ◽

Manho Lim ◽

Xingfa Gao ◽

Joonkyung Jang

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Substituent Effects ◽

Dye Sensitized Solar Cell ◽

Density Functional Theory Study ◽

Functional Theory ◽

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Methylene imino radical H2CN : matrix isolation ESR and density functional theory study

Molecular Physics ◽

10.1080/002689799165107 ◽

1999 ◽

Vol 96 (6) ◽

pp. 993-1000 ◽

Author(s):

PAUL H. KASAI

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Matrix Isolation ◽

Density Functional Theory Study ◽

Functional Theory

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