Theoretical Study on the OH with Dimethyl Sulfide Reaction in the Presence of Water

Authors

  • Wen-Xue Mao Department of Physics, Guizhou University, Guiyang 550025, China
  • Zheng-Wen Long Department of Physics, Guizhou University, Guiyang 550025, China
  • Bo Long Department of Physics, Guizhou University, Guiyang 550025, China
  • Yi-Bo Wang Key Laboratory of Guizhou High Performance Computational Chemistry, Department of Chemistry, Guizhou University, Guiyang 550025, China
  • Chao-Yun Long Department of Physics, Guizhou University, Guiyang 550025, China
  • Shui-Jie Qin Department of Physics, Guizhou University, Guiyang 550025, China
  • Shi-Xiong Li Department of Physics, Guizhou University, Guiyang 550025, China

DOI:

https://doi.org/10.4208/jams.091011.102411a

Keywords:

water molecule, catalytic, rate constant, reaction mechanism.

Abstract

The gas phase reaction between dimethylsulfide (DMSO) and hydroxyl radical (OH) without and with a single water molecule are investigated employing the quantum chemical calculations at the b3lyp/aug-cc-pvtz and mp2/aug-cc-pvtz levels of theory, respectively. We have been given five paths of OH radical with DMSO (A , B, C, D and E). The geometries and computed energies not only indicate that water molecule produces a catalytic effect for path A and path B, but produces a negative effect for path C, path D and path E. We also give the rate constants to support the above result. We can draw the conclusion that water molecule can influence the reaction process, through forming new molecular compounds.

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Published

2012-03-01

Issue

Vol. 3 No. 4 (2012)

Section

Articles