Structure and electronic properties of (+)-catechin: Aqueous solvent effects

Journal of Molecular Modeling

Volumn 20, Issue 2, 2014, Pages

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

^a Universidad de la Cuenca del Plata   (Argentina)

^b UNIVERSIDAD DE BUENOS AIRES   (Argentina)

^c UNIVERSIDAD NACIONAL DEL NORDESTE   (Argentina)

Author keywords

Antioxidants; Aqueous solvent effect; Atoms in molecules; Density functional theory; Molecular polarizability; Natural bond orbital analysis; PCM model

Indexed keywords

AZADIRACHTIN; METHANOL; CATECHIN; SOLVENT; WATER;

ABSORPTION; ARTICLE; CARBON NUCLEAR MAGNETIC RESONANCE; CHEMICAL STRUCTURE; CONTROLLED STUDY; DENSITY FUNCTIONAL THEORY; DISPERSION; MONTE CARLO METHOD; PRIORITY JOURNAL; PROTON NUCLEAR MAGNETIC RESONANCE; SURFACE PROPERTY; ULTRAVIOLET SPECTROSCOPY; CHEMISTRY; HYDROGEN BOND; QUANTUM THEORY; STATIC ELECTRICITY; THERMODYNAMICS;

CATECHIN; HYDROGEN BONDING; MOLECULAR STRUCTURE; QUANTUM THEORY; SOLVENTS; STATIC ELECTRICITY; THERMODYNAMICS; WATER;

EID: 84962477001     PISSN: 16102940     EISSN: 09485023     Source Type: Journal    
DOI: 10.1007/s00894-014-2105-z     Document Type: Article

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