کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
5388503 1505120 2007 7 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
QTAIM electron density study of natural chalcones
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
QTAIM electron density study of natural chalcones
چکیده انگلیسی

QTAIM atomic and bond properties, ionization potential, and O-H bond dissociation energies calculated at the B3LYP/6-311++G(2d,2p) level indicate the natural chalcones bear a significant radical scavenging activity. However, their ionization potentials indicate they decrease the electron-transfer rate between antioxidant and oxygen that yields the pro-oxidative cations less than other natural antioxidants. Rings A and B display slight and similar positive charges, whereas ring B is involved in exocycle delocalization at a larger extension.

Several properties of chalcones (including QTAIM ones) are analysed in relation to their antioxidant activity.

ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Chemical Physics Letters - Volume 446, Issues 1–3, 26 September 2007, Pages 1-7
نویسندگان
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