B₁₁H₁₄^-阴离子电荷分布的研究

B 11 H 14 - 阴离子电荷分布的研究 STUDIES ON CHARGE DISTRIBUTION OF B 11 H 34 - 罗明道 1 2 first-author 焦庚辛 1 2 陈琼 1 2 周光耀 1 2 武汉大学化学系 武汉大学化学系 西安第三化工研究所 西安第三化工研究所 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。 Three hydrogen atoms of B 11 H 14 - are delocalization, Which is difficult to design the Calculation. In the present paper, We designed some plans. The plan of the lowest energe was Chosen. At the same time, We calculated charge distribution of B 11 H 14 - , with CNDO/2 method. Then we discussed the substitution reaction with HSAB. 1986-02-01 2021-04-01 2