Acta Phys. -Chim. Sin. ›› 2008, Vol. 24 ›› Issue (09): 1573-1578.doi: 10.3866/PKU.WHXB20080908

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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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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

MSC2000: 

  • O641