The interaction model between metal cation and tropylium: a quantum chemistry predication

doi:10.1016/S0009-2614(02)01578-6

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	The interaction model between metal cation and tropylium: a quantum chemistry predication
	Zhu, WL; Liu, T ; Shen, JH; Luo, XM; Tan, XJ ; Puah, CM ; Jiang, HL; Chen, KX
刊名	CHEMICAL PHYSICS LETTERS
	2002-12-10
卷号	366 期号:3-4 页码:267-273
ISSN号	0009-2614
DOI	10.1016/S0009-2614(02)01578-6
文献子类	Article
英文摘要	The aromatic cation tropylium, C7H7+, predicted at the MP2/6-31G** level, is capable of binding with metal cations Be2+ or Mg2+ forming M2+ -C7H7+ complexes. The obstacle for their binding is almost electrostatic repulsion, and the binding is from polarization and charge transfer. The orbital interaction between the M2+ and C7H7+ is mainly the s-pi and p-pi interactions. Interestingly, Be2+ is possible to pass through the ring Of C7H7+, while Mg2+ is not. The intrinsic IR band of the M2+-C7H7+ complex is below 600 cm(-1), which results from the vibration of the M2+ along the normal axis of C7H7+ (C) 2002 Published by Elsevier Science B.V.
WOS关键词	PI INTERACTIONS ; DONOR-ACCEPTOR ; DENSITY ; BENZENE ; MP2 ; BIOLOGY ; BINDING
WOS研究方向	Chemistry ; Physics
语种	英语
出版者	ELSEVIER SCIENCE BV
WOS记录号	WOS:000179332400012
内容类型	期刊论文
源URL	[http://119.78.100.183/handle/2S10ELR8/274296]
专题	新药研究国家重点实验室中科院受体结构与功能重点实验室
通讯作者	Jiang, HL
作者单位	1.Chinese Acad Sci, Shanghai Inst Biol Sci, Shanghai Inst Mat Med,, State Key Lab Drug Res,Ctr Drug Discovery & Desig, Shanghai 200031, Peoples R China 2.Singapore Polytech, Sch Chem & Life Sci, Technol Ctr Life Sci, Singapore 139651, Singapore
推荐引用方式 GB/T 7714	Zhu, WL,Liu, T,Shen, JH,et al. The interaction model between metal cation and tropylium: a quantum chemistry predication[J]. CHEMICAL PHYSICS LETTERS,2002,366(3-4):267-273.
APA	Zhu, WL.,Liu, T.,Shen, JH.,Luo, XM.,Tan, XJ.,...&Chen, KX.(2002).The interaction model between metal cation and tropylium: a quantum chemistry predication.CHEMICAL PHYSICS LETTERS,366(3-4),267-273.
MLA	Zhu, WL,et al."The interaction model between metal cation and tropylium: a quantum chemistry predication".CHEMICAL PHYSICS LETTERS 366.3-4(2002):267-273.