ISSN print edition: 0366-6352 ISSN electronic edition: 1336-9075 Registr. No.: MK SR 9/7 Published monthly

Theoretical investigation on the reaction of HS+ with CH₃NH₂

Li-Li Zhang, Hui-Ling Liu, Hao Tang, and Xu-Ri Huang

State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun, 130023, China

E-mail: hui_ling_liu@yahoo.com.cn

Abstract: The singlet and triplet potential energy surfaces for the reaction of HS⁺ with the simplest primary amine, CH₃NH₂, were determined at the CCSD(T)/6-311+G(d,p) level using the B3LYP/6-311G(d,p) and QCISD/6-311G(d,p) geometries. All possible reaction channels were explored. The results show that three paths on the singlet potential energy surface and one path on the triplet potential energy surface are competitive. These four feasible paths provide products which are presented in the paper and they are consistent with previous experimental results. On the other hand, the stationary points involved in the most favourable path all lie below those of the reactant and thus the title reaction is expected to be rapid, which is also consistent with the experiment.

Keywords: HS+ with CH3NH2 – theoretical calculations – reaction mechanism – potential energy surface (PES)

Full paper is available at www.springerlink.com.

DOI: 10.2478/s11696-013-0412-y

Chemical Papers 68 (1) 145–152 (2014)