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Three new isomers of FCH2CP system, F(H)CCPH (1), F-cCPC-H(H) (2) and F-cCC(H)P-H (3), are predicted by means of B3LYP and CCSD(T) (single-point) methods with 6-311++G(d,p) and 6-311++G(2df,2p) basis sets, respectively. The three calculated isomers can isomerize into thermodynamically the most stable species F-cPC(H)C-H, which has been suggested in previous theoretical studies, with relatively higher reaction barriers. In view of their higher thermodynamic and kinetic stability, we believe that the three species can be detected in future experiments.
Three new isomers of FCH2CP system, F (H) CCPH (1), F-cCPC-H (H) (2) and F-cCC The single-point method with 6-311 ++ G (d, p) and 6-311 ++ G (2df, 2p) basis sets, respectively. The three calculated isomers can isomerize into thermodynamically the most stable species F-cPC (H) CH, which has been suggested in previous theoretical studies, with relatively higher reaction barriers. We view that their higher thermodynamic and kinetic stability, we believe that the three species can be detected in future experiments.