Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
9591674 | Journal of Molecular Structure: THEOCHEM | 2005 | 6 Pages |
Abstract
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.
Keywords
Related Topics
Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
Shu-Lin Gao, Ju-Li Xu, Xiao-Guang Xie,