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 - <p style="text-align: justify;">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.</p>