کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5417312 | 1506910 | 2009 | 11 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Conformational behaviour of biologically active ferulic acid derivatives
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
چکیده انگلیسی
The conformational behaviour of several biologically relevant hydroxycinnamic systems - ferulic acid and its methyl, ethyl, propyl and butyl esters - was studied by quantum mechanical calculations, at the DFT level. A full geometry optimisation was carried out, as well as a Fourier analysis of the main internal rotations within these molecules. The geometrical preferences of these compounds result from a balance between the stabilising resonance and hydrogen bonding effects and the destabilising non-bonding repulsions, the most stable conformers displaying an s-cis conformation and hydroxyl/methoxyl substituent groups coplanar to the aromatic ring. The results thus obtained allow a better understanding of the well recognised in vitro and in vivo antioxidant and growth-inhibiting properties of this type of phenolic systems.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure: THEOCHEM - Volume 913, Issues 1â3, 15 November 2009, Pages 146-156
Journal: Journal of Molecular Structure: THEOCHEM - Volume 913, Issues 1â3, 15 November 2009, Pages 146-156
نویسندگان
Rita Calheiros, Fernanda Borges, M. Paula M. Marques,