O-H bond dissociation energies of phenolic compounds are determined by field/inductive effect or resonance effect? A DFT study and its implication

Quantitative Structure-Activity Relationships

Volumn 20, Issue 2, 2001, Pages 148-152

  Zhang, Hong Yu ^a,b   Sun, You Min ^b   Chen, De Zhan ^b  

^a Zibo University   (China)

^b SHANDONG NORMAL UNIVERSITY   (China)

Author keywords

Antioxidant; Density functional theory; Flavonoids; Free radical; O H bond dissociation energy; Substituent effect

Indexed keywords

ANTIOXIDANTS; BOND STRENGTH (CHEMICAL); DISSOCIATION; FLAVONOIDS; FREE RADICALS; PHENOLS;

BOND DISSOCIATION ENERGIES; DENSITY FUNCTIONAL THEORY STUDIES; DENSITY-FUNCTIONAL-THEORY; FIELD/INDUCTIVE EFFECTS; FLAVONOID; O-H BOND; O-H BOND DISSOCIATION ENERGY; PHENOLIC COMPOUNDS; RESONANCE EFFECT; SUBSTITUENT EFFECT;

DENSITY FUNCTIONAL THEORY;

BENZOQUINONE; CATECHIN; FLAVONOID; LUTEOLIN; PHENOL DERIVATIVE; QUERCETIN;

ARTICLE; DISSOCIATION; DRUG STRUCTURE; ELECTRON; HYDROGEN BOND; PRIORITY JOURNAL; STRUCTURE ACTIVITY RELATION;

EID: 0034868284     PISSN: 09318771     EISSN: None     Source Type: Journal    
DOI: 10.1002/1521-3838(200107)20:2<148::AID-QSAR148>3.0.CO;2-7     Document Type: Article

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