692 / 2017-07-14 14:22:01

Simulation of the decomposition pathways and products of Perfluoronitrile C4F7N（3M:Novec 4710）

Perfluoronitrile C4F7N,decomposition pathways,density functional theory,energy barrier

会场 > Simulation Technologies in Switchgears

The Objective of this paper is to explore the possible decomposition pathways and products of Perfluoronitrile C4F7N by density functional theory (DFT). First, the molecular structure, vibrational frequency and energy information of C4F7N and other major molecules are calculated by Materials Studio software. These results of some species(CF3, CF2, CF, C2F4, C2F5 and so on ) are in a good agreement with previous work. Then, the standard molar enthalpy of reaction(△H298K) and energy barrier(△E298K) of chemical reaction is calculated and the transition state is carried out. Last, comparing the difficulty of various possible decomposition reactions. The favorable decomposition pathways of C4F7N are obtained: (1) C-C bond ruptures in the decomposition C4F7N producing Ia(CF3-CF-CN), △H298K=68.2kcal/mol, (2) Internal F atom transfers in the decomposition Ia producing IIa(CF2-CF2-CN) with transition state TS2, △E298K =42.3kcal/mol, (3) C-C bond ruptures in the decomposition IIa producing CF2-C≡N, △H298K=39.5kcal/mol.