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. shu

Three Novel Isomers of FCH₂CP System

Ming Xia LI ^1, ,
Hai Tao YU ¹ ,
Hong Gang FU ^1,2 ,
Ze Sheng LI ^1,2 ,
Jia Zhong SUN ^1,2

1.
College of Chemistry and Chemical Engineering, Heilongjiang University, Harbin 150080;
2.
State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun 130023

Received Date: 11 February 2003

Fund Project: This work is supported by the National Natural Science Foundation of China (Nos. 20171016, 20271019), the Scinece Foundation for Excellent Youth of Heilongjiang University (J200106), the Doctoral Start-up Foundation of Heilongjiang University (2002), and the Science Foundation for Young Scholar of Heilongjiang University (Q200242).

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.
- FCH₂CP system,
- stability,
- isomer
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