Chem. J. Chinese Universities ›› 2009, Vol. 30 ›› Issue (12): 2464.

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Theoretical Study on the Sandwich-like Compounds Containing the Planar Tetracoordinate Carbon Unit CAl2Si2

HE Hai-Peng, YANG Li-Ming, DING Yi-Hong*   

  1. State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun 130023, China
  • Received:2009-01-19 Online:2009-12-10 Published:2009-12-10
  • Contact: DING Yi-Hong. E-mail: yhdd@mail.jlu.edu.cn
  • Supported by:

    国家自然科学基金(批准号: 20103003, 20573046, 20773054)、吉林省杰出青年基金(批准号: 20050103)和新世纪优秀人才支持计划(NCET)资助.

Abstract:

One of the focuses of molecular science is the theoretical and experimental investigations on the pentatomic planar coordinated carbon(ptC) molecules. This paper for the first time reported the design of sandwich-like compounds based on a Si-containing ptC unit CAl2Si2. We found that due to the strong fusion interaction between CAl2Si2 decks, the assembly of CAl2Si2 with the alkali and alkaline earth metals(M=Li, Na, K, Be, Mg, Ca)in form of the traditional “homo-deckered sandwich” scheme to form [(CAl2Si2)M(CAl2Si2)]q+ is unstable. Instead, our recently proposed “hetero-decked sandwich” scheme can be effectively applied to CAl2Si2 to form [CpM(CAl2Si2)]q+). Both the “hetero-decked sandwich” and the ionic interaction play important roles in the assembly and stabilization of CAl2Si2. During the assembly, the electronic and structural features of CAl2Si2 are well kept. Thus, the ptC molecule CAl2Si2 can act as a “building block” to construct large-scale compounds that contain planar coordinated carbon centers.

Key words: CAl2Si2; Sandwich-like assemble; Theoretical study

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