| Three Novel Isomers of FCH2CP System |
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| 作者姓名： | MingXiaLI HaiTaoYU HongGangFU ZeShengLI JiaZhongSUN |
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| 作者单位： | [1]CollegeofChemistryandChemicalEngineering,HeilongiangUniversity,Harbin150080 [2]StateKeyLaboratoryofTheoreticalandComputationalChemistry,InstituteofTheoreticalChemistry,JilinUniversity,Changchun130023 |
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| 摘 要： | 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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| 关 键 词： | FCH2CP体系 异构体 稳定性 热力学 |
Three Novel Isomers of FCH2CP System |
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| MingXiaLI HaiTaoYU HongGangFU ZeShengLI JiaZhongSUN.Three Novel Isomers of FCH2CP System[J].Chinese Chemical Letters,2004,15(2):250-252. |
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| Authors: | Ming Xia LI Hai Tao YU Hong Gang FU Ze Sheng LI Jia Zhong SUN College of Chemistry and Chemical Engineering Heilongjiang University Harbin State Key Laboratory of Theoretical and Computational Chemistry |
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| Institution: | Ming Xia LI1,Hai Tao YU1,Hong Gang FU1,2 *,Ze Sheng LI1,2,Jia Zhong SUN1,2 1College of Chemistry and Chemical Engineering,Heilongjiang University,Harbin 150080 2State Key Laboratory of Theoretical and Computational Chemistry,Institute of Theoretical Chemistry,Jilin University,Changchun 130023 |
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| 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. |
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| Keywords: | FCH2CP system stability isomer |
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