Volume 3, Issue 4
Theoretical Study on the OH with Dimethyl Sulfide Reaction in the Presence of Water

Wen-Xue Mao, Zheng-Wen Long, Bo Long, Yi-Bo Wang, Chao-Yun Long, Shui-Jie Qin & Shi-Xiong Li

J. At. Mol. Sci., 3 (2012), pp. 323-336.

Published online: 2012-03

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  • 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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COPYRIGHT: © Global Science Press

  • Email address

maowenxue86116@126.com (Wen-Xue Mao)

sci.zwlong@gzu.edu.cn (Zheng-Wen Long)

wwwltcommon@sina.com (Bo Long)

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@Article{JAMS-3-323, author = {Mao , Wen-XueLong , Zheng-WenLong , BoWang , Yi-BoLong , Chao-YunQin , Shui-Jie and Li , Shi-Xiong}, title = {Theoretical Study on the OH with Dimethyl Sulfide Reaction in the Presence of Water}, journal = {Journal of Atomic and Molecular Sciences}, year = {2012}, volume = {3}, number = {4}, pages = {323--336}, 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.

}, issn = {2079-7346}, doi = {https://doi.org/10.4208/jams.091011.102411a}, url = {http://global-sci.org/intro/article_detail/jams/8212.html} }
TY - JOUR T1 - Theoretical Study on the OH with Dimethyl Sulfide Reaction in the Presence of Water AU - Mao , Wen-Xue AU - Long , Zheng-Wen AU - Long , Bo AU - Wang , Yi-Bo AU - Long , Chao-Yun AU - Qin , Shui-Jie AU - Li , Shi-Xiong JO - Journal of Atomic and Molecular Sciences VL - 4 SP - 323 EP - 336 PY - 2012 DA - 2012/03 SN - 3 DO - http://doi.org/10.4208/jams.091011.102411a UR - https://global-sci.org/intro/article_detail/jams/8212.html KW - water molecule, catalytic, rate constant, reaction mechanism. AB -

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.

Wen-Xue Mao, Zheng-Wen Long, Bo Long, Yi-Bo Wang, Chao-Yun Long, Shui-Jie Qin & Shi-Xiong Li. (2019). Theoretical Study on the OH with Dimethyl Sulfide Reaction in the Presence of Water. Journal of Atomic and Molecular Sciences. 3 (4). 323-336. doi:10.4208/jams.091011.102411a
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