Density Functional Theory Study of Hydrogen Atom Abstraction from a Series ofpara-Substituted Phenols: Why is the Hammett σp+Constant Able to Represent Radical Reaction Rates?

Tatsusada Yoshida; Koji Hirozumi; Masataka Harada; Seiji Hitaoka; Hiroshi Chuman

doi:10.1021/jo200450p

Density Functional Theory Study of Hydrogen Atom Abstraction from a Series ofpara-Substituted Phenols: Why is the Hammett σp+Constant Able to Represent Radical Reaction Rates?

The Journal of Organic Chemistry ◽

10.1021/jo200450p ◽

2011 ◽

Vol 76 (11) ◽

pp. 4564-4570 ◽

Cited By ~ 13

Author(s):

Tatsusada Yoshida ◽

Koji Hirozumi ◽

Masataka Harada ◽

Seiji Hitaoka ◽

Hiroshi Chuman

Keyword(s):

Density Functional Theory ◽

Hydrogen Atom ◽

Density Functional ◽

Radical Reaction ◽

Reaction Rates ◽

Hydrogen Atom Abstraction ◽

Density Functional Theory Study ◽

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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Hydroxyl Radical Reaction with the Guanine-Cytosine Base Pair: A Density Functional Theory Study

Acta Physico-Chimica Sinica ◽

10.3866/pku.whxb201504171 ◽

2015 ◽

Vol 31 (6) ◽

pp. 1007-1014

Author(s):

LI Min-Jie ◽

◽

DIAO Ling ◽

KOU Li ◽

LI Zhong-Gao ◽

...

Keyword(s):

Density Functional Theory ◽

Hydroxyl Radical ◽

Base Pair ◽

Density Functional ◽

Radical Reaction ◽

Density Functional Theory Study ◽

Functional Theory

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Density Functional Theory Study of the Reactivity of Nitrobenzofurazan with a Series of 4-X-Substituted Phenols

Journal of Computational and Theoretical Nanoscience ◽

10.1166/jctn.2009.1227 ◽

2009 ◽

Vol 6 (7) ◽

pp. 1658-1662

Author(s):

H. Merouani ◽

N. Ouddai ◽

M. Mokhtari ◽

N. Latelli

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Density Functional Theory Study ◽

Substituted Phenols ◽

Functional Theory

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Hydrogen atom transfer in alkane thiol-gold cluster complexes: A density functional theory study

Computational and Theoretical Chemistry ◽

10.1016/j.comptc.2013.07.008 ◽

2013 ◽

Vol 1021 ◽

pp. 171-176 ◽

Cited By ~ 4

Author(s):

S.C. Smith ◽

I.P. Hamilton

Keyword(s):

Density Functional Theory ◽

Hydrogen Atom ◽

Density Functional ◽

Gold Cluster ◽

Hydrogen Atom Transfer ◽

Atom Transfer ◽

Density Functional Theory Study ◽

Functional Theory ◽

Cluster Complexes ◽

Alkane Thiol

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Hydrogen atom addition to the surface of graphene nanoflakes: A density functional theory study

Applied Surface Science ◽

10.1016/j.apsusc.2016.11.158 ◽

2017 ◽

Vol 396 ◽

pp. 1335-1342 ◽

Cited By ~ 15

Author(s):

Hiroto Tachikawa

Keyword(s):

Density Functional Theory ◽

Hydrogen Atom ◽

Density Functional ◽

Density Functional Theory Study ◽

Functional Theory ◽

Graphene Nanoflakes

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Density functional theory study of the inner hydrogen atom transfer in metal-free porphyrins: Meso-substitutional effects

Journal of Molecular Graphics and Modelling ◽

10.1016/j.jmgm.2006.12.008 ◽

2007 ◽

Vol 26 (1) ◽

pp. 319-326 ◽

Cited By ~ 15

Author(s):

Yuexing Zhang ◽

Ping Yao ◽

Xue Cai ◽

Hui Xu ◽

Xianxi Zhang ◽

...

Keyword(s):

Density Functional Theory ◽

Hydrogen Atom ◽

Density Functional ◽

Hydrogen Atom Transfer ◽

Atom Transfer ◽

Density Functional Theory Study ◽

Functional Theory ◽

Metal Free

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Methoxy radical reaction to formaldehyde on clean and hydroxy radical-covered copper (111) surfaces: a density functional theory study

Surface Science ◽

10.1016/s0039-6028(99)01027-4 ◽

1999 ◽

Vol 443 (3) ◽

pp. 165-176 ◽

Cited By ~ 20

Author(s):

J.R.B. Gomes ◽

J.A.N.F. Gomes ◽

F. Illas

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Radical Reaction ◽

Density Functional Theory Study ◽

Functional Theory ◽

Hydroxy Radical ◽

Methoxy Radical

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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 ◽

Cited By ~ 2

Author(s):

PAUL H. KASAI

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Matrix Isolation ◽

Density Functional Theory Study ◽

Functional Theory

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A Density Functional Theory Study of 2-Chlorothiophene Adsorption on Rh(111) Surface

CHINESE JOURNAL OF CATALYSIS (CHINESE VERSION) ◽

10.3724/sp.j.1088.2010.90513 ◽

2010 ◽

Vol 31 (1) ◽

pp. 49-55

Author(s):

Zhanhong CHEN ◽

Kaining DING ◽

Xianglan XU ◽

Junqian LI

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Density Functional Theory Study ◽

Functional Theory

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Density Functional Theory Study on the Relationship between Polymerization Activity and Substituent Electronic Effect of Polyolefin Catalysts

CHINESE JOURNAL OF CATALYSIS (CHINESE VERSION) ◽

10.3724/sp.j.1088.2010.00126 ◽

2010 ◽

Vol 31 (9) ◽

pp. 1127-1131

Author(s):

Huayi LI ◽

Liaoyun ZHANG ◽

Youliang HU

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Electronic Effect ◽

Density Functional Theory Study ◽

Functional Theory ◽

The Relationship

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