Artículos de revistas
A combined X-ray and theoretical study of flavonoid compounds with anti-inflammatory activity
Fecha
2008Registro en:
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, v.862, n.1/Mar, p.16-20, 2008
0166-1280
10.1016/j.theochem.2008.04.029
Autor
LAMEIRA, J.
ALVES, C. N.
SANTOS, L. S.
SANTOS, A. S.
SANTOS, R. H. de Almeida
SOUZA JR., J.
SILVA, C. C.
SILVA, A. B. F. da
Institución
Resumen
The structure of 7,4`-dimethoxy-3`-acetylflavone (tithonin-Ac) has been determined by X-ray diffraction and its geometry is compared with optimized geometrical parameters obtained by means of density functional theory at the B3LYP/6-311++G(d,p) level of calculation. in addition, vertical ionization potential (IPv) and acidity for tithonin-Ac and two derivatives have been also calculated. Calculations of spin densities were also performed for the radical formed by the electron abstraction of other flavones. The unpaired electron is located on C3 carbon atom (21-25%). (C) 2008 Elsevier B.V. All rights reserved.