DFT studies on the multi-channel reaction of CH3S+NO2

• Published in: International journal of quantum chemistry Vol. 107; no. 6; pp. 1495 - 1501
• Main Authors: Tang, Yi-Zhen, Sun, Hao, Pan, Ya-Ru, Pan, Xiu-Mei, Wang, Rong-Shun
• Format: Journal Article
• Language: English
• Published: Hoboken Wiley Subscription Services, Inc., A Wiley Company 01-05-2007
• Subjects: CH3S; mechanism; NO2; transition state
• ISSN: 0020-7608; 1097-461X
• DOI: 10.1002/qua.21291

The mechanisms for the reaction of CH3S with NO2 are investigated at the QCISD(T)/6‐311++G(d,p)//B3LYP/6‐311++G(d,p) on both single and triple potential energy surfaces (PESs). The geometries, vibrational frequencies, and zero‐point energy (ZPE) correction of all stationary points involved in the title reaction are calculated at the B3LYP/6‐311++G(d,p) level. More accurate energies are obtained at the QCISD(T)/6‐311++G(d,p). The results show that 5 intermediates and 14 transition states are found. The reaction is more predominant on the single PES, while it is negligible on the triple PES. Without any barrier height for the whole process, the main channel of the reaction is to form CH3SONO and then dissociate to CH3SO+NO. © 2006 Wiley Periodicals, Inc. Int J Quantum Chem, 2007