A combined X-ray and theoretical study of flavonoid compounds with anti-inflammatory activity

Autor:	C. C. Silva, Cláudio Nahum Alves, A. B. F. da Silva, Jerônimo Lameira, A. S. Santos, Lourivaldo S. Santos, Josefa Ioneide França de Souza, R. H. De Almeida Santos
Rok vydání:	2008
Předmět:	Diffraction chemistry.chemical_classification Chemistry Analytical chemistry X-ray Electron Condensed Matter Physics Biochemistry Flavones Unpaired electron X-ray crystallography Physical chemistry Density functional theory Physical and Theoretical Chemistry Ionization energy
Zdroj:	Journal of Molecular Structure: THEOCHEM. 862:16-20
ISSN:	0166-1280
Popis:	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%).
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::3bf555b1c98f49130914fd5a54b82de8 https://doi.org/10.1016/j.theochem.2008.04.029 Zobrazit plný text záznamu Full Text from ScienceDirect