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

Josiah B. Barbour; Joel M. Karty

doi:10.1002/poc.850

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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Gas-phase thermochemical properties of some tri-substituted phenols: A density functional theory study

The Journal of Chemical Thermodynamics ◽

10.1016/j.jct.2014.08.025 ◽

2015 ◽

Vol 80 ◽

pp. 65-72 ◽

Cited By ~ 5

Author(s):

Margarida S. Miranda ◽

Joaquim C.G. Esteves da Silva ◽

Joel F. Liebman

Keyword(s):

Density Functional Theory ◽

Gas Phase ◽

Density Functional ◽

Thermochemical Properties ◽

Density Functional Theory Study ◽

Substituted Phenols ◽

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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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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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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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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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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Substituent effects of fused Hammick silylenes via density functional theory survey

Journal of Physical Organic Chemistry ◽

10.1002/poc.4264 ◽

2021 ◽

Author(s):

Mohammad Reza Poor Heravi ◽

Sepideh Habibzadeh ◽

Abdol Ghaffar Ebadi ◽

Parvaneh Delir Kheirollahi Nezhad ◽

Esmail Vessally

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Substituent Effects ◽

Functional Theory

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