高等学校化学学报 ›› 2009, Vol. 30 ›› Issue (12): 2464.

• 研究论文 • 上一篇    下一篇

基于平面四配位碳单元CAl2Si2夹心组装的理论研究

贺海鹏, 杨利明, 丁益宏   

  1. 吉林大学理论化学研究所, 理论化学计算国家重点实验室, 长春 130023
  • 收稿日期:2009-01-19 出版日期:2009-12-10 发布日期:2009-12-10
  • 通讯作者: 丁益宏, 男, 博士, 教授, 博士生导师, 主要从事量子化学理论研究. E-mail: yhdd@mail.jlu.edu.cn
  • 基金资助:

    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.

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.

摘要:

对含Si的ptC单元CAl2Si2进行了夹心组装的理论研究, 发现当CAl2Si2与碱金属及碱土金属(M=Li, Na, K, Be , Mg, Ca)组装成夹心化合物时, 由于CAl2Si2之间强烈的熔合作用, 不能采取传统的“同夹板夹心”方式, 即[(CAl2Si2)M(CAl2Si2)]q+的形式, 而新的“杂夹板夹心”形式([CpM(CAl2Si2)]q+)更适合CAl2Si2的组装. 计算结果表明, 在组装过程中, CAl2Si2的电子和结构特征得到很好的保持. 因此, 平面四配位碳单元CAl2Si2可以作为“建筑单元”构建大尺寸含平面中心碳的化合物.

关键词: CAl2Si2; 夹心组装; 理论研究

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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