Theoretical study of the hydrogen abstraction from vitamin-E analogues. the usefulness of DFT descriptors

Journal of Molecular Modeling

Volumn 17, Issue 3, 2011, Pages 593-598

  Gutiérrez Oliva, Soledad ^a  

^a PONTIFICIA UNIVERSIDAD CATÓLICA DE CHILE   (Chile)

Author keywords

Tocopherol; Conceptual DFT; Density functional theory; Hydrogen abstraction; Reactivity

Indexed keywords

ALPHA TOCOPHEROL; FUSED HETEROCYCLIC RINGS; HYDROGEN; METHYL GROUP; PEROXY RADICAL;

ANTIOXIDANT ACTIVITY; ARTICLE; CHEMICAL REACTION; CONTROLLED STUDY; DENSITY FUNCTIONAL THEORY; ENERGY; FRAGMENTATION REACTION; MOLECULAR INTERACTION; PREDICTIVE VALUE; PRIORITY JOURNAL; THEORETICAL STUDY;

ALPHA-TOCOPHEROL; ANTIOXIDANTS; HYDROGEN; MODELS, MOLECULAR; STRUCTURE-ACTIVITY RELATIONSHIP;

EID: 79954432201     PISSN: 16102940     EISSN: 09485023     Source Type: Journal    
DOI: 10.1007/s00894-010-0759-8     Document Type: Article

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