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Acta Chimica Sinica ›› 2010, Vol. 68 ›› Issue (01): 7-12. Previous Articles Next Articles
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梁锦霞,张聪杰
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Liang Jinxia, Zhang Congjie
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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
LIANG Jin-Xia, ZHANG Cong-Jie. Theoretical Study of the Structures of C2+nB10-n (n=0~10) Cluster with Two Planar Pentacoordinate Carbons[J]. Acta Chimica Sinica, 2010, 68(01): 7-12.
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