A theoretical study on a kind of novel diboron organic compound with a planar tetracoordinate carbon

作者：Sun Wen Xiu; Zhang Cong Jie^*

来源：Acta Physico - Chimica Sinica, 2008, 24(1): 32-36.

• hybrid density functional
• planar tetracoordinated carbon
• diboron organic compound
• aromaticity

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 (sigma-donating and pi-accepting role. The most stable structure was isomer (1,5) with C-2, symmetry, in which the two boron atoms connected with the ptC atom and located on a same six-membered ring. Analysis of occupied pi orbitals of isomer (1,5) indicated that it satisfied 4n+2 rule (10 pi 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.

• 出版日期2008-1
• 单位陕西师范大学