Structure and properties of polycoordinate planar boron compounds

Polycoordinate planar B compounds B X n ( X = B , Al, C, N and Si; n = 3 - 8 ) are optimized at B 3 LYP ∕ 6 - 311 + + G ( 3 d f , p ) theoretical level. For X = B , center B atom can coordinate three to eight atoms, while for X = Al , C, Si, and N, it can only coordinate three to five atoms. The nat...

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Bibliographic Details
Published in:The Journal of chemical physics 2007-01, Vol.126 (4), p.044303-044303-4
Main Authors: Zhao, Yuan-yuan, Zhang, Ming-yu, Xu, Shu-hong, Sun, Chia-Chung
Format: Article
Language:English
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Summary:Polycoordinate planar B compounds B X n ( X = B , Al, C, N and Si; n = 3 - 8 ) are optimized at B 3 LYP ∕ 6 - 311 + + G ( 3 d f , p ) theoretical level. For X = B , center B atom can coordinate three to eight atoms, while for X = Al , C, Si, and N, it can only coordinate three to five atoms. The natural bond orbital analysis shows that the center B atom does not violate the octet rule, though the numbers of coordinated atom even reach 8. According to molecular orbital analysis and nucleus independent chemical shift value calculation, it seems that these polycoordinate planar B compounds B X n ( X = B , Al, C, N, and Si; n = 3 - 8 ) hold twofold ( α and π ) aromatic, which play an important role in their stability and keeping all atoms in one plane.
ISSN:0021-9606
1089-7690
DOI:10.1063/1.2428288