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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
Author NameAffiliationE-mail
Zhang Kechun Department of Chemistry, University of Science and Technology of China, Hefei 230026  
Liu Lei Department of Chemistry, University of Science and Technology of China, Hefei 230026  
Cheng Yuhui Department of Chemistry, University of Science and Technology of China, Hefei 230026  
Guo Qingxiang Department of Chemistry, University of Science and Technology of China, Hefei 230026 qxguo@ustc.edu.cn 
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.
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*
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: