Structural and electronic properties of Z isomers of (4α→6'', 2α→O→1'')-phenylflavans substituted with R=H, OH and OCH 3 calculated in aqueous solution with PCM solvation model

Journal of Molecular Modeling

Volumn 18, Issue 4, 2012, Pages 1667-1676

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

^a Universidad de la Cuenca del Plata   (Argentina)

^b FACULTAD DE CIENCIAS EXACTAS   (Argentina)

^c UNIVERSIDAD DE BUENOS AIRES   (Argentina)

Author keywords

(4 6'',2 O 1'') Phenylflavans; Antioxidants; Aqueous solvent effect; Atoms in molecules; Molecular dipole moment; Natural bond orbital analysis

Indexed keywords

FLAVAN DERIVATIVE; HYDROGEN; OXYGEN;

ANTIOXIDANT ACTIVITY; AQUEOUS SOLUTION; ARTICLE; ATOM; CHEMICAL BOND; CHEMICAL STRUCTURE; CONFORMATION; DIPOLE; ELECTRIC POTENTIAL; ELECTRON TRANSPORT; GAS; HYBRIDIZATION; ISOMER; MODEL; NONHUMAN; POLARIZABLE CONTINUUM MODEL; POLARIZATION; PRIORITY JOURNAL; SOLVATION; STEREOCHEMISTRY;

EID: 84962339740     PISSN: 16102940     EISSN: 09485023     Source Type: Journal    
DOI: 10.1007/s00894-011-1188-z     Document Type: Article

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