کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
1399910 1501225 2007 7 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
A theoretical study of phenolic compounds with antioxidant properties
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی آلی
پیش نمایش صفحه اول مقاله
A theoretical study of phenolic compounds with antioxidant properties
چکیده انگلیسی

Quantum chemical calculations at the DFT/B3LYP, HF, and AM1 and PM3 semiempirical levels were employed to calculate a set of molecular properties for 41 phenol compounds with antioxidant activity. The significant molecular descriptors related to the compounds were the vertical ionization potentials (IPvs) and the charge on oxygen atom 7. The IPv has been calculated using Koopman's theorem IPv = −ɛHOMO(DFT), IPv = −ɛHOMO(HF) and as the difference of energy calculations for the corresponding cation and for the neutral form IPv(Ecation − Eneutral) obtained with the DFT/B3LYP method. The best model obtained showed not only the statistical significance but also predictive ability.

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ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: European Journal of Medicinal Chemistry - Volume 42, Issue 4, April 2007, Pages 440–446
نویسندگان
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