کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5417080 | 1506906 | 2010 | 5 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
A DFT study on the radical scavenging activity of juglone and its 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 structural and electronic properties of juglone and its derivatives and their radicals were investigated at density functional level. The topology of electron density and the hydrogen bond properties of the studied structures were investigated using the Atoms in Molecules (AIM) theory. It turned out that the presence of the dihydroxy functionality increases the radical stability through hydrogen bond formation and favors hydrogen atom abstraction. The introduction of electron-donating groups for the molecules increases the activities of antioxidants. Moreover, juglone and its derivatives appear to be good candidates for the one-electron-transfer mechanism. Their planar conformation and the extended electronic delocalization between adjacent rings determine low ionization potential (IP) values, and it can be further improved by the introduction of the electron-donating groups for the molecules.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure: THEOCHEM - Volume 939, Issues 1â3, 15 January 2010, Pages 9-13
Journal: Journal of Molecular Structure: THEOCHEM - Volume 939, Issues 1â3, 15 January 2010, Pages 9-13
نویسندگان
Ruifa Jin,