کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5416437 | 1506898 | 2010 | 8 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Theoretical study on the mechanism of the NCOÂ +Â CH3 reaction
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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: Theoretical study on the mechanism of the NCOÂ +Â CH3 reaction Theoretical study on the mechanism of the NCOÂ +Â CH3 reaction](/preview/png/5416437.png)
چکیده انگلیسی
The reaction of NCO with CH3 is studied at B3LYP/6-11G(d,p) and CCSD(T)/6-311++G(3df,2pd) (single-point) levels. On the singlet potential energy surface (PES), the most feasible channel is direct radical-radical recombination leading to isomers OCNCH3 and NCOCH3. Further isomerization and dissociation of OCNCH3 and NCOCH3 to yield the dissociation products need to surmount the energy barrier at least 4.7Â kcal/mol with respect to reactant, which indicate that these processes are kinetically unfeasible at normal temperatures and may become feasible only at high temperatures. Compared with the singlet pathways, the triplet pathways may have less contribution to the title reaction.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure: THEOCHEM - Volume 947, Issues 1â3, 15 May 2010, Pages 32-39
Journal: Journal of Molecular Structure: THEOCHEM - Volume 947, Issues 1â3, 15 May 2010, Pages 32-39
نویسندگان
Ying Zhao, Yan Li, Hui-ling Liu, Xu-ri Huang, Chia-chung Sun,