Diels−Alder Reactions of Cyclopentadiene and 9,10-Dimethylanthracene with Cyanoalkenes:  The Performance of Density Functional Theory and Hartree−Fock Calculations for the Prediction of Substituent Effects†

Gavin O. Jones; Vildan A. Guner; K. N. Houk

doi:10.1021/jp052055z

Diels−Alder Reactions of Cyclopentadiene and 9,10-Dimethylanthracene with Cyanoalkenes: The Performance of Density Functional Theory and Hartree−Fock Calculations for the Prediction of Substituent Effects†

The Journal of Physical Chemistry A ◽

10.1021/jp052055z ◽

2006 ◽

Vol 110 (4) ◽

pp. 1216-1224 ◽

Cited By ~ 60

Author(s):

Gavin O. Jones ◽

Vildan A. Guner ◽

K. N. Houk

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Substituent Effects ◽

Diels Alder ◽

Functional Theory ◽

Hartree Fock ◽

Prediction Of Substituent Effects

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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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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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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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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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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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High-eﬃciency parallelization of programs, implementing the Hartree-Fock method, the density functional theory, and the conﬁguration interaction method

Mathematical Modelling and Geometry ◽

10.26456/mmg/2016-423 ◽

2016 ◽

Vol 4 (2) ◽

Author(s):

A.V. Mitin

Keyword(s):

Density Functional Theory ◽

Configuration Interaction ◽

Density Functional ◽

High Efficiency ◽

Interaction Method ◽

Configuration Interaction Method ◽

Functional Theory ◽

Hartree Fock ◽

The Density Functional Theory

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Density Functional Theory (B3LYP) Study of Substituent Effects on O–H Bond Dissociation Enthalpies of trans-Resveratrol Derivatives and the Role of Intramolecular Hydrogen Bonds

The Journal of Organic Chemistry ◽

10.1021/jo301612a ◽

2012 ◽

Vol 77 (22) ◽

pp. 10093-10104 ◽

Cited By ~ 15

Author(s):

Elyas Nazarparvar ◽

Mansour Zahedi ◽

Erik Klein

Keyword(s):

Density Functional Theory ◽

Hydrogen Bonds ◽

Density Functional ◽

Substituent Effects ◽

Functional Theory ◽

Intramolecular Hydrogen Bonds ◽

Bond Dissociation ◽

Resveratrol Derivatives ◽

Intramolecular Hydrogen

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Substituent effects on the stability of cyclic - unsaturated remote N-heterocyclic Hammick carbenes using density functional theory

Journal of Molecular Structure ◽

10.1016/j.molstruc.2020.129821 ◽

2020 ◽

pp. 129821

Author(s):

İnci SÖĞÜTLÜ ◽

Mehdi Soltanzadeh ◽

Handan Mert ◽

Nihat Mert ◽

Esmail Vessally

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Substituent Effects ◽

Functional Theory ◽

The Stability

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