Density functional computations of the energetic and spectroscopic parameters of quercetin and its radicals in the gas phase and in solvent

Theoretical Chemistry Accounts

Volumn 111, Issue 2-6, 2004, Pages 210-216

  Leopoldini, Monica ^a   Marino, Tiziana ^a   Russo, Nino ^a   Toscano, Marirosa ^a  

^a UNIVERSITY OF CALABRIA   (Italy)

Author keywords

Antioxidants; Bond dissociation energy; Density functional theory; Ionization potential; Solvent effects

Indexed keywords

QUERCETIN; RADICAL;

ARTICLE; CALCULATION; CHEMICAL BOND; CHEMICAL STRUCTURE; CONFORMATION; DENSITY FUNCTIONAL THEORY; ELECTRON SPIN RESONANCE; ENERGY; GAS; IONIZATION; THEORETICAL MODEL; THEORETICAL STUDY;

EID: 2442417429     PISSN: 1432881X     EISSN: None     Source Type: Journal    
DOI: 10.1007/s00214-003-0544-1     Document Type: Article

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