Theoretical study of Z isomers of A-type dimeric proanthocyanidins substituted with R=H, OH and OCH3: Stability and reactivity properties

Journal of Molecular Modeling

Volumn 16, Issue 12, 2010, Pages 1895-1909

  Bentz, Erika N ^a   Jubert, Alicia H ^b   Pomilio, Alicia B ^c   Lobayan, Rosana M ^a  

^a Universidad de la Cuenca del Plata   (Argentina)

^b FACULTAD DE CIENCIAS EXACTAS   (Argentina)

^c UNIVERSIDAD DE BUENOS AIRES   (Argentina)

Author keywords

Atoms in molecules; Density functional theory; Dimeric proanthocyanidins; Maps of electrostatic potential; NBO analysis; Topological properties

Indexed keywords

DIMER; PROANTHOCYANIDIN DERIVATIVE;

ARTICLE; CALCULATION; CHEMICAL REACTION; CHEMICAL STRUCTURE; DENSITY FUNCTIONAL THEORY; ELECTRIC POTENTIAL; ENERGY; ISOMER; MOLECULAR DYNAMICS; MOLECULAR ELECTROSTATIC POTENTIAL; MOLECULAR INTERACTION; MOLECULAR STABILITY; PRIORITY JOURNAL; REACTION ANALYSIS; STEREOCHEMISTRY; STRUCTURE ANALYSIS; SUBSTITUTION REACTION; TECHNIQUE;

ANTIOXIDANTS; DIMERIZATION; ELECTRONS; HYDROGEN; HYDROGEN BONDING; HYDROXIDES; IONS; MODELS, CHEMICAL; MODELS, MOLECULAR; MODELS, THEORETICAL; MOLECULAR CONFORMATION; PROANTHOCYANIDINS; STATIC ELECTRICITY; STEREOISOMERISM; THERMODYNAMICS;

EID: 79951773052     PISSN: 16102940     EISSN: 09485023     Source Type: Journal    
DOI: 10.1007/s00894-010-0682-z     Document Type: Article

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