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Theoretical Study of the Decomposition Reaction of Perfluorobutyronitrile

CHEN Zhi-guo;ZHANG Hui;LU Yang;School of Chemical and Environmental Engineering,Harbin University of Science and Technology;  
In this paper,theoretical study of the possible decomposition reaction pathways of C_4F_7 N by means of the Density Functional Theory,and calculate the equilibrium geometries of the stable points on the reaction Potential Energy Surface,and the harmonic vibration frequencies analysis is completed.The minimum energy path(MEP) is obtained by The intrinsic reaction coordinate(IRC) theory.A lot of CF_3,CN and CF radical can occur many complex chemical reaction formed CF_3CN.The electrical strength of CF_3CN is 1.58 times that of SF_6.CF_3 CN have such high electrical strength is beneficial for increase insulation of electrical equipment.The reaction channel to yield CF_3CN + CF is the major channel.The reaction channel to yield CF_3+ FCNC is the minor channel.
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