کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5416330 | 1506890 | 2010 | 6 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Structure, electronic properties, and radical scavenging mechanisms of daidzein, genistein, formononetin, and biochanin A: A density functional study
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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 daidzein, genistein, formononetin, biochanin A and their radicals were investigated at density functional theory (DFT) method employing B3LYP/6-31+G(d,p) and B3LYP/6-31++G(d,p) methods. This study has concerned the determination of the bond dissociation enthalpy (BDE), adiabatic ionization potential (IP), proton dissociation enthalpy (PDE), proton affinity (PA), electron transfer enthalpy (ETE) and relative energies for each O-H groups, highest occupied molecular orbital (HOMO) and Mulliken spin density are also presented. From the molecular structure and thermodynamic point of view, it was revealed that B-ring of isoflavonoids was the active center and the hydrogen atom transfer (HAT) appeared as a major mechanism in antioxidants action. Analysis of the calculated results suggests that the antioxidant activity is in good agreed with that obtained in TEAC assay values and in the following order: genistein > daidzein > biochanina A > formononetin.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure: THEOCHEM - Volume 955, Issues 1â3, 15 September 2010, Pages 1-6
Journal: Journal of Molecular Structure: THEOCHEM - Volume 955, Issues 1â3, 15 September 2010, Pages 1-6
نویسندگان
Jiaheng Zhang, Fengpei Du, Bing Peng, Runhua Lu, Haixiang Gao, Zhiqiang Zhou,