Theoretical Studies on Structures and Stabilities of C4H2+ Isomers

doi:10.1007/s40242-013-2060-8

Chemical Research in Chinese Universities ›› 2013, Vol. 29 ›› Issue (1): 150-153.doi: 10.1007/s40242-013-2060-8

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Theoretical Studies on Structures and Stabilities of C₄H₂⁺ Isomers

ZHAO Ying, WAN Su-qin, LIU Hui-ling, HUANG Xu-ri, SUN Chia-chung

State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun 130021, P. R. China

Received:2012-03-12 Revised:2012-03-12 Online:2013-02-01 Published:2013-01-23
Supported by:
Supported by the National Natural Science Foundation of China(No.21073075) and the Fundamental Research Funds of Jilin University , China(No.201003043).

Abstract

Abstract:

The structures, energies, stabilities and spectroscopies of doublet C₄H₂⁺ cations were explored at the DFT/B3LYP/6-311G(d,p), CCSD(T)/6-311+G(2df,2pd)(single-point), and G3B3 levels. Ten minimum isomers including the chainlike, three-member-ring, and four-member-ring structures are interconverted by means of 15 interconversion transition states. The potential energy surface was investigated. At the CCSD(T)/6-311+G(2df,2pd) and G3B3 levels, the global minimum isomer was found to be a linear HCCCCH. The structures of the stable isomer and its relevant transition state are further optimized at the QCISD/6-311G(d,p) level. The bonding nature and structure of isomer HCCCCH were analyzed.

Key words: C₄H₂⁺, Potential energy surface, HCCCCH isomer

ZHAO Ying, WAN Su-qin, LIU Hui-ling, HUANG Xu-ri, SUN Chia-chung. Theoretical Studies on Structures and Stabilities of C₄H₂⁺ Isomers[J]. Chemical Research in Chinese Universities, 2013, 29(1): 150-153.

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Theoretical Studies on Structures and Stabilities of C₄H₂⁺ Isomers

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