کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5417327 | 1506910 | 2009 | 7 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Potential energy surfaces for protonation of hydrochlorofluoromethanes
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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: Potential energy surfaces for protonation of hydrochlorofluoromethanes Potential energy surfaces for protonation of hydrochlorofluoromethanes](/preview/png/5417327.png)
چکیده انگلیسی
The proton affinities (PAs) and potential energy surfaces (PESs) of hydrochlorofluoromethanes (HCFMs) have been predicted by using Gaussian-3X (G3X) method. The G3X PAs agree with previous G3 predictions, while the large discrepancies between theoretical and experimental PAs persisted for CH2F2, CHF3, and CF3Cl. Protonated HCFMs usually have multiple structures, and structures with protonations at F-atom, [Methyl-FH]+, are the most stable. Transition states connecting different cation structures have been identified as proton exchanges between C-H Ï-bonds or between halogen atoms. While the high transition barriers hinder the isomerization between different cation structures, protonated HCFMs from proton transfer reactions of HCFMs with HCFM+/HCO+/HN2+ may have high enough energy to decompose to methyl+Â +Â HF/HCl or isomerize to less stable structures. Under low collision energy condition, reactions of methyl+ and H2/HF/HCl form ion complexes only, except for CH3+Â +Â HCl, where CH2Cl+Â +Â H2 can be formed by crossing over the transition barrier from [CH3-ClH]+ to [CH2Cl-H2]+.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure: THEOCHEM - Volume 913, Issues 1â3, 15 November 2009, Pages 240-246
Journal: Journal of Molecular Structure: THEOCHEM - Volume 913, Issues 1â3, 15 November 2009, Pages 240-246
نویسندگان
Yi-Liang He, Liming Wang,