物理化学学报 >> 2008, Vol. 24 >> Issue (09): 1573-1578.doi: 10.3866/PKU.WHXB20080908

研究论文 上一篇    下一篇

过渡金属团簇Nbn、Con(n≤4)和NbxCoy(x+y≤8)的芳香性

邱玮玮; 林梦海   

  1. 厦门大学化学化工学院化学系, 福建 厦门 361005; 漳州师范学院化学系, 福建 漳州 363000
  • 收稿日期:2008-03-21 修回日期:2008-05-13 发布日期:2008-09-10
  • 通讯作者: 林梦海 E-mail:linmh@xmu.edu.cn

Aromaticity of Transition-Metal Clusters Nbn, Con (n≤4) and NbxCoy (x+y≤8)

QIU Wei-Wei; LIN Meng-Hai   

  1. Department of Chemistry, College of Chemistry and Chemical Engineering, Xiamen University, Xiamen 361005, Fujian Province, P. R. China; Department of Chemistry, Zhangzhou Normal University, Zhangzhou 363000, Fujian Province, P. R. China
  • Received:2008-03-21 Revised:2008-05-13 Published:2008-09-10
  • Contact: LIN Meng-Hai E-mail:linmh@xmu.edu.cn

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摘要： 采用杂化密度泛函(DFT)方法优化了过渡金属纯团簇Nbn, Con(n≤4)和二元铌钴团簇NbxCoy(x+y≤8)的结构, 并计算了较稳定结构的NICS(核独立化学位移)值, 分析这些过渡金属团簇的成键情况, 讨论不同轨道对各过渡金属团簇芳香性的贡献, 发现在过渡金属团簇中, 除了具有s、p轨道贡献的σ、π芳香性外, 很重要的地d轨道的参与而形成的δ芳香性.

关键词: 过渡金属团簇, 芳香性, 铌, 钴

Abstract: The NICS (nucleus-independent chemical shift) values of steady structures of the transition-metal pure clusters Nbn, Con (n≤4) and binary transition-metal clusters NbxCoy (x+y≤8) were calculated by using density functional theory. The electronic configurations of Nbn, Con (n≤4) and NbxCoy (x+y≤8) conformations were analyzed, and individual contributions of different orbitals to the NICS were discussed. The results indicated that s and p orbitals contributed to σ, πaromaticity of the clusters, and more importantly, d orbitals contributed to the δ aromaticity of the clusters.

Key words: Transition-metal cluster, Aromaticity, Niobium, Cobalt