کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
1314278 975958 2011 4 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
DFT and ab initio theoretical study for the CF3S + CO reaction
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی معدنی
پیش نمایش صفحه اول مقاله
DFT and ab initio theoretical study for the CF3S + CO reaction
چکیده انگلیسی

The potential energy surface for the reaction of CF3S with CO is calculated at the G4//B3LYP/6–311++G(d,p) level of theory. The results show that F-abstraction and addition–elimination mechanisms are involved, and the latter one is dominant thermodynamically and kinetically. The dominant channel is the reactant addition to form CF3SCO, and then decomposes to CF3 + OCS. While the direct F-abstraction channel and CF3SCO isomerization channel are not significant for the title reaction due to higher barriers involved. The comparisons among four reactions of CX3Y + CO (X = H, F; and Y = O, S) are made to imply the similar and different properties and reactivities of the same family elements and the F- and S-substituted derivatives.

Figure optionsDownload as PowerPoint slideResearch highlights▶ The F-abstraction and addition–elimination mechanisms are involved in CF3S + CO reaction, and the latter one is dominant thermodynamically and kinetically. ▶ The dominant channel is the reactant addition to form CF3SCO, and then decomposes to CF3 + OCS. ▶ The comparisons among four reactions of CX3Y + CO (X = H, F; and Y = O, S) are made to imply the similar and different properties and reactivities of the same family elements and the F- and S-substituted derivatives.

ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Fluorine Chemistry - Volume 132, Issue 1, January 2011, Pages 15–18
نویسندگان
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