کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5417235 | 1506927 | 2009 | 4 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Theoretical study on the thermal dehydrochlorination of model compounds for poly(vinyl chloride)
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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 thermal dehydrochlorination of model compounds for poly(vinyl chloride) (PVC) was investigated theoretically. To determine the reaction paths of the thermal dehydrochlorination, geometries, structures, and energies were evaluated for reactants, products, and transition states of the proposed paths by using the density functional theory (DFT) at the B3LYP/6-31G(d) level. On the basis of the experimental observations, three possible paths of the thermal dehydrochlorination for the model compounds of PVC have been postulated. The activation energies of path (2) and path (3) are 55.1Â kcal/mol and 41.5Â kcal/mol at the B3LYP/6-31G(d) level, respectively.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure: THEOCHEM - Volume 896, Issues 1â3, 28 February 2009, Pages 34-37
Journal: Journal of Molecular Structure: THEOCHEM - Volume 896, Issues 1â3, 28 February 2009, Pages 34-37
نویسندگان
Yanling Wang, Xueye Wang, Liming Liu, Xinyu Peng,