کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
5418849 1506975 2007 7 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Ab initio and density functional study of a caffeic acid amide
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
Ab initio and density functional study of a caffeic acid amide
چکیده انگلیسی
A series of ab initio and DFT calculations have been performed to study a natural compound often present in human diet, namely the amide of caffeic acid: 3-(3,4-dihydroxyphenyl)-2-propen-amide (ACA). Several molecular properties have been computed for this amide, such as potential energy profiles for internal rotation about different bonds, minimal conformer structures and corresponding vibrational frequencies. Twelve possible unlike conformations were found for ACA, adopting the amide group in all of them a non co-planar conformation. The conformational preferences of this amide are determined mainly by the degree of intra-molecular hydrogen bonding but non-bonding repulsions and conformational flexibility play also a key role. In all cases, the calculated properties are in good agreement with both experimental and theoretical data obtained for related molecular systems.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure: THEOCHEM - Volume 804, Issues 1–3, 16 March 2007, Pages 57-63
نویسندگان
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