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用Dunning基作为基函数,选用GAUSSIAN—80量子化学计算程序,对硼烷BH_3、B_2H_和B_3H_进行了从头计算研究。并从MO电荷密度等值线图,总电荷密度ρ(r)图,总电荷密差△ρ(r)图等方面,着重讨论了乙硼烷(6)的结构和化学健性质。优化得到的稳定构型与实验结果一致;对乙硼烷(6)的桥健,首次提出了由其σ——共轭效应而形成“四中心健”的概念;并从化学健的健能计算值,解释了“四中心健”的额外稳定性,并用此说明了B_3H_易分解的原因。
Using Dunning basis as a basis function, GAUSSIAN-80 quantum chemistry calculation program was used to ab initio calculation of borane BH_3, B_2H_ and B_3H_. The structural and chemical properties of diborane (6) are also discussed in detail from the isograms of MO charge density, total charge density ρ (r) and total charge density △ ρ (r). The optimized configuration is consistent with the experimental results. For the first time, the concept of “four-center-health” is derived from the σ-conjugation effect for the bridged diborane (6) Calculated values explain the additional stability of the “four-center health” and explain why B_3H_ is decomposable.