物理化学学报 >> 2008, Vol. 24 >> Issue (01): 32-36.doi: 10.3866/PKU.WHXB20080106

研究论文 上一篇    下一篇

一种新型包含平面四配位碳二硼有机化合物的理论研究

孙文秀; 张聪杰   

  1. 陕西师范大学化学与材料科学学院, 西安 710062
  • 收稿日期:2007-09-05 修回日期:2007-10-15 发布日期:2008-01-05
  • 通讯作者: 张聪杰 E-mail:zcjwh@snnu.edu.cn

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

SUN Wen-Xiu; ZHANG Cong-Jie   

  1. School of Chemistry and Materials Science, Shaanxi Normal University, Xi’an 710062, P. R. China
  • Received:2007-09-05 Revised:2007-10-15 Published:2008-01-05
  • Contact: ZHANG Cong-Jie E-mail:zcjwh@snnu.edu.cn

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摘要： 采用B3LYP/6-311+G**方法, 研究了一种新型的包含平面四配位碳(ptC)二硼有机化合物C9B2H6的结构、稳定性和振动频率. 计算结果表明, C9B2H6结构的稳定性和两个硼原子的位置有很大关系, 硼原子起给予σ电子和接受π电子的作用. 在C9B2H6的15个异构体中, 最稳定的结构是具有C2v对称性的异构体(1,5), 在异构体(1,5)中, 两个硼原子位于同一个六元环中且与ptC相邻. 而且占据的π轨道说明异构体(1,5)具有10个π电子, 满足4n+2规则. 计算的核独立化学位移(NICS)值显示异构体(1,5)强的芳香性位于C9B2H6的两个三元环而不是两个六元环上.

关键词: 杂化密度泛函, 平面四配位碳, 二硼有机化合物, 芳香性

Abstract: 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.

Key words: Hybrid density functional, Planar tetracoordinated carbon, Diboron organic compound, Aromaticity