Theoretical Study of the Decomposition Reaction of Perfluorobutyronitrile

Abstract

In this paper, theoretical study of the possible decomposition of the Density Functional Theory，and calculate the equilibrium geometries reaction pathways of CQ F, N by me月nS of the stable points on the reaction L a p Potential Energy Surface，and the harmonic vibration frequencies analysis is completed. The and mmtmum energy (MEP) is obtained by The intrinsic reaction coordinate(IRC)theory. A lot of CF3， many complex chemical reaction formed CF3 CN. The electrical strength of CF3 CN is 1 CF radical can occur times that of SFfi. have such high electrical strength is beneficial for increase insulation of electrical equipment. The reaction CF3CN channel to yield CF3 CN+CF is the major channel. The reaction channel to yieldCF3+FCNC is the

Keywords

• Perfluorobutyronitrile; Transition state; Decomposition Reaction Pathways minor channel.