Acta Chimica Sinica ›› 2010, Vol. 68 ›› Issue (01): 7-12. Previous Articles     Next Articles

Full Papers

包含两个平面五配位碳原子C2+nB10-n (n=0~10)团簇的结构的理论研究

梁锦霞,张聪杰   

  1. (陕西省大分子科学重点实验室 陕西师范大学化学与材料科学学院 西安 710062)
  • 投稿日期:2009-05-07 修回日期:2009-07-09 发布日期:2009-09-01
  • 通讯作者: 张聪杰 E-mail:zcjwh@snnu.edu.cn

Theoretical Study of the Structures of C2+nB10-n (n=0~10) Cluster with Two Planar Pentacoordinate Carbons

Liang Jinxia, Zhang Congjie   

  1. (Key Laboratory of Macromolecular Science of Shaanxi Province, School of Chemistry and Materials Science, Shaanxi Normal University, Xi  an 710062)
  • Received:2009-05-07 Revised:2009-07-09 Published:2009-09-01

Using B3LYP/6-311+G** method, the initial geometrical structures of boron-carbon clusters C2+nB10-n (n=0~10) containing double planar pentacoordinate carbon (ppC) were optimized and their vibrational frequencies were calculated. Present results showed that C2+nB10-n (n=0~2) clusters are stable, in which the Wiberg bond index (WBI) of ppC—B bonds are between 0.511 and 0.909 and the WBIs of ppC—C are 0.2254 (n=1) and 0.8586 (n=2), as well as the WBIs of ppC are 3.778 and 3.879, i.e. the three molecules include double ppCs and ppCs obey octal rule; the C2+nB10-n (n=3~6) clusters with the lowest energy contain one ppC, while the lowest energy C2+nB10-n (n>6) clusters have no ppC. In addition, only the C2+nB10-n (n=0~2) clusters do not include dangling bonds, and the numbers of ( electron in the C2+nB10-n (n=0~2) clusters are 6, 7 and 8, respectively. Calculated NICS(0) values indicate that the strong aromaticity mainly locates at the centers of the three-membered rings. The vertical transition energies of C2+nB10-n (n=0~2) clusters are 1.91, 0.56 and 3.12 eV.

Key words: hybrid density functional, planar pentacooridinate carbon (ppC), boron-carbon cluster, aromaticity