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

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(ΔH^298K) and energy barrier(ΔE^298K) 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 I_a(CF3-CF-CN), ΔH^298K=68.2kcal/mol, (2) Internal F atom transfers in the decomposition I_a producing II_a(CF2-CF2-CN) with transition state TS2, Δ E^298K =42.3kcal/mol, (3) C-C bond ruptures in the decomposition II_a producing CF₂-C≡N, Δ H^298K=39.5kcal/mol.