Single configuration interaction study on conjugated betainic chromophores based on DFT optimized geometries

Journal of Molecular Structure: THEOCHEM

Volumn 469, Issue 1-3, 1999, Pages 163-176

  Fabian, J ^a   Rosquete, G A ^a,b   Montero Cabrera, L A ^b  

^a DRESDEN UNIVERSITY OF TECHNOLOGY   (Germany)

^b UNIVERSITY OF HAVANA   (Cuba)

Author keywords

Density functional theory; Molecular geometry; Pyridinium betaines; Single configuration interaction

Indexed keywords

AROMATIC COMPOUND; BETAINE DERIVATIVE; HETEROCYCLIC COMPOUND;

ARTICLE; CHEMICAL BOND; CHROMATOPHORE; CONFORMATIONAL TRANSITION; DIPOLE; ENERGY; GEOMETRY; MOLECULAR INTERACTION; OSCILLATION; TORSION;

EID: 0033199805     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0166-1280(98)00585-5     Document Type: Article

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