کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
9591674 | 1507017 | 2005 | 6 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Theoretical study on the reaction of the 2Î ground state of TiS+ with CO2 in the gas phase
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موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
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چکیده انگلیسی
Two reaction channels of the 2Î ground state of TiS+ with CO2 in the gas phase have been studied by using density functional theory at B3LYP/DZVP level: the O/S exchange reaction (TiS++CO2âTiO++COS) and the O-transfer reaction (TiS++CO2âTiSO++CO). It is found that the O/S exchange and O-transfer reactions starting from a common donor-acceptor intermediate (IM1) proceed via a four-center transition state (TS1) and a three-center transition state (TS2), respectively. The activation barriers of the two reaction channels are 3.1 and 57.8Â kcal/mol, respectively, and it implies that the O/S exchange reaction is much more energetically favorable than the O-transfer reaction, which is in line with the experimental observations. The bonding properties of the stationary points involved in the O/S exchange reaction has been examined and discussed on the basis of the NBO analysis.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure: THEOCHEM - Volume 717, Issues 1â3, 17 March 2005, Pages 133-138
Journal: Journal of Molecular Structure: THEOCHEM - Volume 717, Issues 1â3, 17 March 2005, Pages 133-138
نویسندگان
Shu-Lin Gao, Ju-Li Xu, Xiao-Guang Xie,