کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5418387 | 1506962 | 2007 | 4 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Investigating the antioxidant mechanism of violacein by density functional theory method
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
![عکس صفحه اول مقاله: Investigating the antioxidant mechanism of violacein by density functional theory method Investigating the antioxidant mechanism of violacein by density functional theory method](/preview/png/5418387.png)
چکیده انگلیسی
Violacein possesses a significant antioxidant activity, which possible relates to its other biological functions. In this study, the hydrogen atom transfer and electron donating ability of violacein is studied by using density functional theory method. The structure of violacein is optimized, and its O-H and N-H bond dissociation energy (BDE), ionization potential (IP) are calculated. The results find violacein has a strong electron donating ability, but a weak hydrogen atom transfer ability. While, its coplanar isomers have the strong hydrogen atom transfer ability as well as electron donating ability. The N7-H7 band plays an important role in violacein`s antioxidant activity.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure: THEOCHEM - Volume 817, Issues 1â3, 1 September 2007, Pages 1-4
Journal: Journal of Molecular Structure: THEOCHEM - Volume 817, Issues 1â3, 1 September 2007, Pages 1-4
نویسندگان
Wei Cao, Weijun Chen, Shaofang Sun, Ping Guo, Jirong Song, Chengrui Tian,