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Citation: SUN Wen-Xiu, ZHANG Cong-Jie. ATheoretical Study on a Kind of Novel Diboron Organic Compound with a Planar Tetracoordinate Carbon[J]. Acta Physico-Chimica Sinica, ;2008, 24(01): 32-36. doi: 10.3866/PKU.WHXB20080106 shu

ATheoretical Study on a Kind of Novel Diboron Organic Compound with a Planar Tetracoordinate Carbon

1.
School of Chemistry and Materials Science, Shaanxi Normal University, Xi’an 710062, P. R. China

Received Date: 5 September 2007
Available Online: 7 November 2007

Using B3LYP functional with 6-311+G** basis set, the structures, stabilities and vibrational frequencies of a kind of novel diboron organic compound C9B2H6 containing a planar tetracoordinated carbon (ptC)were investigated. The results showed that there was a significant relationship between the stability and the positions of the two boron atoms, and boron atoms played a σ-donating and π-accepting role. The most stable structure was isomer (1,5) with C2v symmetry, in which the two boron atoms connected with the ptC atom and located on a same six-membered ring. Analysis of occupied πorbitals of isomer (1,5) indicated that it satisfied 4n+2 rule (10π electrons). And the calculated NICS (nucleus-independent chemical shift) values of isomer (1,5) showed that the high aromaticity located at the two three-membered rings, rather than the six-membered rings.
- Hybrid density functional; Planar tetracoordinated carbon; Diboron organic compound; Aromaticity
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