Charge delocalization in Z-isomers of (4α→6', 2α→O→1')-phenylflavans with R=H, OH and OCH3. Effects on bond dissociation enthalpies and ionization potentials

Computational and Theoretical Chemistry

Volumn 1006, Issue , 2013, Pages 37-46

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

^a Universidad de la Cuenca del Plata   (Argentina)

^b UNIVERSIDAD NACIONAL DEL NORDESTE   (Argentina)

^c FACULTAD DE CIENCIAS EXACTAS   (Argentina)

^d UNIVERSIDAD DE BUENOS AIRES   (Argentina)

Author keywords

Atoms in molecules; Bond dissociation enthalpies; Density functional theory; Ionization potentials; Natural Bond Orbital analysis; Proanthocyanidins

Indexed keywords

EID: 84872033844     PISSN: 2210271X     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.comptc.2012.11.008     Document Type: Article

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