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 2Δ ground state of TiS+ with CO2 in the gas phase
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
Theoretical study on the reaction of the 2Δ ground state of TiS+ with CO2 in the gas phase
چکیده انگلیسی
Two reaction channels of the 2Δ 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++CO2→TiO++COS) and the O-transfer reaction (TiS++CO2→TiSO++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 57.8 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 1–3, 17 March 2005, Pages 133-138
نویسندگان
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