کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5417516 | 1506924 | 2009 | 13 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Ab initio studies of the thermal decomposition pathways of 1-bromo-3,3,3-trifluoropropene
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موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
![عکس صفحه اول مقاله: Ab initio studies of the thermal decomposition pathways of 1-bromo-3,3,3-trifluoropropene Ab initio studies of the thermal decomposition pathways of 1-bromo-3,3,3-trifluoropropene](/preview/png/5417516.png)
چکیده انگلیسی
The complex potential energy surface for the unimolecular isomerization and dissociation of 1-bromo-3,3,3-trifluoropropene (CF3CHCBrH), including 12 CF3CHCBrH isomers, 33 interconversion transition states and 13 major dissociation products, is probed theoretically at the CCSD/aug-cc-pVDZ//B3LYP/6-311++G(d, p) level of theory. The geometries, vibrational frequencies and relative energies for various stationary points are determined. Based on the calculated CCSD/aug-cc-pVDZ potential energy surface, the possible 1-bromo-3,3,3-trifluoropropene unimolecular decomposition mechanism is discussed. Eight distinct decomposition pathways of 1-bromo-3,3,3-trifluoropropene (BTP) are investigated at the CCSD/aug-cc-pVDZ//B3LYP/6-311++G(d, p) theory level. The reaction enthalpies and energy barriers are determined. From the energetics, the most feasible decomposition pathways for 1-bromo-3,3,3-trifluoropropene are those that lead to CF3CCH + HBr and CF2CCBrH + HF. Considering the extreme high flame temperature, the decomposition pathways are competitive. The BTP dissociation occurs via concerted molecular eliminations.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure: THEOCHEM - Volume 899, Issues 1â3, 15 April 2009, Pages 98-110
Journal: Journal of Molecular Structure: THEOCHEM - Volume 899, Issues 1â3, 15 April 2009, Pages 98-110
نویسندگان
Meiling Zhang, Zijing Lin,