论文部分内容阅读
采用Dunning基的从头计算量子化学方法阐明,在乙硼烷中两个氢桥三中心键已因σ-共轭效应而融合成一个四中心键。对此四中心键可用整体的总键强参数以及其组成部分B—B和B—H_b—B的总键强参数,比较全面地表示其强度方面的特征。进而指明,其质子磁共振谱以及热化学的实验数据都支持这一理论论断。
The ab initio computational quantum chemistry method using the Dunning basis states that the three central bonds of the two hydrogen bridges in the diborane bond have been fused into a four-center bond due to the sigma-conjugation effect. For this four-center key, the overall key strength parameters and the total bond strength parameters for its components B-B and B-H_b-B can be used to more fully represent the characteristics of their strength. Further indicate that the proton magnetic resonance spectroscopy and thermochemical experimental data support this theory.