Citation: Ming Xia LI, Hai Tao YU, Hong Gang FU, Ze Sheng LI, Jia Zhong SUN. Three Novel Isomers of FCH2CP System[J]. Chinese Chemical Letters, ;2004, 15(2): 250-252.
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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.
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Keywords:
- FCH2CP system,
- stability,
- isomer
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