کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
9591771 | 1507018 | 2005 | 5 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Theoretical elucidation on mechanism and reactivity of bisphenol A derivatives as inhibitors and radical scavengers in methacrylate polymerization
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
چکیده انگلیسی
To elucidate the mechanism and activity difference of bisphenol A derivatives (BSADs), i.e. hydroquinone, 2,2â²-biphenol, 4,4â²-biphenol, bisphenol A and diethylstilbestrol, as inhibitors and radical scavengers in methyl methacrylate (MMA) polymerization, a combined quantum chemical method, labeled as (RO)B3LYP/6-311+G(2d,2p)//AM1/AM1, was employed to calculate O-H bond dissociation enthalpies (BDEs) and ionization potentials (IPs) for these compounds. The calculation results reveal that BSADs scavenge radicals generated during MMA polymerization through a direct H-atom transfer process. Furthermore, the difference in inhibition activity and stoichiometric factors for BSADs was elucidated by the O-H BDEs. In addition, substituent effects on BDE were employed to give a deeper insight into the structure-activity relationships for BSADs.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure: THEOCHEM - Volume 716, Issues 1â3, 7 March 2005, Pages 27-31
Journal: Journal of Molecular Structure: THEOCHEM - Volume 716, Issues 1â3, 7 March 2005, Pages 27-31
نویسندگان
Ling Kong, Lan-Fen Wang, Hong-Yu Zhang,