کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5416837 | 1506922 | 2009 | 9 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Theoretical study on the reaction of NbS+ (3ââ, 1Î) with COS in gas phase
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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 reaction of NbS+ (3ââ, 1Î) with COS in gas phase Theoretical study on the reaction of NbS+ (3ââ, 1Î) with COS in gas phase](/preview/png/5416837.png)
چکیده انگلیسی
The reactions of NbS+ (3ââ, 1Î) with COS have been studied using density functional theory at the B3LYP level: the O/S exchange reaction (NbS+ + COS â NbO+ + CS2), the S-transfer reaction (NbS+ + COS â NbS2+ + CO) and the O-transfer reaction (NbS+ + COS â ONbS+ + CS). The different mechanisms on the triplet and singlet surfaces have been identified. It is found that the S-transfer reaction has two parallel reaction paths (path A and path B) with respective to two isomeric products (NbS2+-1 and NbS2+-2), which may account, respectively, for the endothermic and the exothermic features of the product NbS2+ cross-section observed in the experiment. The spin-forbidden reaction NbS+ (3ââ) + COS â NbS2+(1-Aâ²) + CO was found to be energetically much more favorable than the spin-allowed reaction NbS+ (3ââ) + COS â NbS2+ (3-Aâ²) + CO. According to the identified reaction mechanisms, a triplet-singlet surface crossing is suggested. The larger activation barriers (23.7 and 59.5 kcal/mol) and the small probability of the formation of the preceding intermediate 3IM1 result in a much lower efficiency of the O/S exchange reaction and the O-transfer reaction of the 3ââ ground state of NbS+ with COS. For the O-transfer reaction, a triplet-singlet surface crossing may also exist.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure: THEOCHEM - Volume 901, Issues 1â3, 15 May 2009, Pages 249-257
Journal: Journal of Molecular Structure: THEOCHEM - Volume 901, Issues 1â3, 15 May 2009, Pages 249-257
نویسندگان
Shiwen Yu, Taohong Li, Lifeng Yao, Xiaomei Yang, Xiaoguang Xie,