Investigation on mechanism of the decomposition reaction of CH3OF with vibrational mode analysis.
All species involved in the multi-channel decomposition reaction of CH(3)OF have been investigated using density functional theory. The molecular geometries for various species are optimized employing B3LYP method implementing 6-311++G** basis set. The potential energy surface is drawn out for this reaction. The vibrational mode analysis is used to elucidate the relationships of the transition states, intermediate and the products. The extensive investigation shows that the reaction mechanism is reliable.
Zhou
Zhengyu
Z
Department of Chemistry, Qufu Normal University, Shandong, Qufu 273165, PR China. zhengyu@qfnu.edu.cn
Fu
Hui
H
Zhou
Xinming
X
Cheng
Xueli
X
D004952:Esters / Q000737:chemistry / Q000378:metabolism*; D006845:Hydrocarbons, Fluorinated; D013055:Spectrophotometry, Infrared
D004952:Esters; D006845:Hydrocarbons, Fluorinated; C115607:methyl hypofluorite