| 完全型卤代硼烷的稳定性问题 |
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| 引用本文： | 秦笃捷,江元生. 完全型卤代硼烷的稳定性问题[J]. 化学学报, 1987, 45(2): 113-119 |
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| 作者姓名： | 秦笃捷 江元生 |
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| 作者单位： | 吉林大学理论化学研究所 |
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| 摘 要： | 对完全型硼烷BnHn^2^-(n=4-12)及其全卤代分子BnCln^2^-作了EH系列的计算.通过能级比较,讨论了卤代硼烷以中性价态稳定存在的原因;根据HOMO-LUMO差,排列了稳定性次序,并由重叠布居计算值,对比了B-B键长数据的变化趋势,估计了未知产物的各类B-B键长.
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| 关 键 词： | 稳定性 结构与性能关系 卤代烃 能级 电子结构 硼烷类 分子轨道理论 |
Stabilities of perhalogenated neutral closo-boranes |
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| QIN DUJIE,JIANG YUANSHENG. Stabilities of perhalogenated neutral closo-boranes[J]. Acta Chimica Sinica, 1987, 45(2): 113-119 |
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| Authors: | QIN DUJIE JIANG YUANSHENG |
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| Abstract: | EHMO calcns. were made for both closo-borane dianions BnHn2- and their perhalogenides BnXn2-, where n = 4-12, X = Cl, Br. The difference of bonding character between closo-borane dianions and their corresponding perhalogenides are discussed and the effect of perhalogenation on the electronic structure of BnHn2-. The stabilities of the neutral perhalogenated closo-boranes are explained. The order of their stabilities is obtained. The changes of bond lengths from BnHn2- to BnXn are also discussed. |
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| Keywords: | STABILITY STRUCTURE AND PROPERTY CORRELATION HALOHYDROCARBON ENERGY LEVELS ELECTRONIC STRUCTURE BORANES MOLECULAR ORBITAL THEORY |
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