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B_(11)H_(14)~-阴离子中有三个氢原子是离域的,给设计计算带来了一定困难。本文列出了几个计算方案,利用能量最低者以优选,同时用CNDO/2计算该离子的电荷分布,然后利用软硬酸碱原理讨论它的取代反应。
B_ (11) H_ (14) ~ - Three hydrogen atoms in the anion are delocalized, which brings some difficulties in the design and calculation. This article lists several calculations that use the lowest energy to optimize the CNDO / 2 while calculating the charge distribution of the ion, then discussing its substitution reaction using the hard and soft acid-base theory.