Three Novel Isomers of FCH2CP System

Ming Xia Li; Hai Tao Yu; Hong Gang Fu; Ze Sheng Li; Jia Zhong Sun

Three Novel Isomers of FCH₂CP System

Ming Xia Li^*, Hai Tao Yu, Hong Gang Fu, Ze Sheng Li, Jia Zhong Sun

^*Corresponding author for this work

Research output: Contribution to journal › Article › peer-review

Abstract

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.

Original language	English
Pages (from-to)	250-252
Number of pages	3
Journal	Chinese Chemical Letters
Volume	15
Issue number	2
Publication status	Published - Feb 2004
Externally published	Yes

Keywords

FCHCP system
Isomer
Stability

Cite this

Li, M. X., Yu, H. T., Fu, H. G., Li, Z. S., & Sun, J. Z. (2004). Three Novel Isomers of FCH₂CP System. Chinese Chemical Letters, 15(2), 250-252.

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T1 - Three Novel Isomers of FCH2CP System

AU - Li, Ming Xia

AU - Yu, Hai Tao

AU - Fu, Hong Gang

AU - Li, Ze Sheng

AU - Sun, Jia Zhong

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Y1 - 2004/2

N2 - 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.

AB - 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.

KW - FCHCP system

KW - Isomer

KW - Stability

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SN - 1001-8417

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EP - 252

JO - Chinese Chemical Letters

JF - Chinese Chemical Letters

IS - 2

ER -

Three Novel Isomers of FCH₂CP System

Abstract

Keywords

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