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A Theoretical Study on the Structures of the Cation-π Complexes Formed by Ethylene, Benzene with Li +, Na +, and K +
Zhang Kechun, Liu Lei, Cheng Yuhui, Guo Qingxiang
Department of Chemistry, University of Science and Technology of China, Hefei 230026
Abstract:
The structures of the cation-π complexes between ethylene, benzene and Li+, Na+, and K+ were studied systematically in detail for the first time. It was found that though the C-H bond of ethylene is elongated upon complexation as expected, the C-H bond of benzene is unexpectedly shortened upon complexation especially with lithium cation. Such a behavior might have the same physical origin as that in the recently found blue-shift hydrogen bonds.
Key words:  ab initio, Cation-πinteraction, C-H bond shortening
FundProject:国家自然科学基金资助项目.
附件
乙烯、苯与Li+、Na+、K+形成的阳离子-π复合物结构的理论研究
张科春, 刘磊, 程宇辉, 郭庆祥*
中国科学技术大学化学系,合肥 230026
摘要:
系统地研究了乙烯、苯与Li+、Na+、K+形成的阳离子-π复合物的结构.发现在乙烯与Li+、Na+、K+阳离子形成的复合物中,乙烯分子的C-H键与形成复合物前相比伸长了,然而,在苯的阳离子-π复合物中,苯分子的C-H键却出乎意料地变短了(特别是在锂离子-π复合物中).这种现象可能与最近由Hobza等人发现的蓝移氢键现象有相同的机理.
关键词:  ab initio  正离子-π相互作用  C-H键缩短
DOI:10.1088/1674-0068/15/2/93-96
分类号: