期刊
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
卷 862, 期 1-3, 页码 16-20出版社
ELSEVIER
DOI: 10.1016/j.theochem.2008.04.029
关键词
DFT; flavones; ionization potential; X-ray diffraction; flavonoids
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.
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