Theoretical Studies on Structures and Stabilities of C4H2＋ Isomers  

作　　者：ZHAO Ying WAN Su-qin LIU Hui-ling HUANG Xu-ri SUN Chia-chung 

机构地区：[1]State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changehun 130021, P. R. China

出　　处：《Chemical Research in Chinese Universities》2013年第1期150-153,共4页高等学校化学研究（英文版）

基　　金：Supported by the National Natural Science Foundation of China（No.21073075） and the Fundamental Research Funds of Jilin University, China（No.201003043）.

摘　　要：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（2df2pd）（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（2df2pd） 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.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（2df2pd）（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（2df2pd） 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.

关 键 词：C4H2＋ Potential energy surface HCCCCH isomer 

分 类 号：O621.142[理学—有机化学] TP393.02[理学—化学]