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三元硼氮环的电子结构与成键

Electronic structure and bonding of three-membered boron-nitrogen rings
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摘要 用从头算SCF- MO法对三元硼氮环2 个系列8 个分子的电子结构进行了研究.根据计算结果,由原子的轨道布居以及σ和π电子的分布,讨论了硼原子与氮原子间的成键情况.结果表明,硼原子和氮原子上加H 有利于环的稳定,同时削弱了B—N 键而增强了B—B键和N—N 键,对B2N 系列和BN2 系列中的B原子和N 原子的净电荷的影响恰好相反. The electronic structures of eight molecules in two series of three-membered boron-nitrogen rings have been studied on the ab initio level. The bonding characters between boron and nitrogen atoms were discussed by using the orbital populations and σ -and π -electron distributions. It is shown that the ring stabilities are increased and the B—N bonds are weakened, while B—B, N—N bonds are strengthened by adding hydrogon atoms to either B or N atoms. At the same time, there are different effects on net charge of B and N atom for B 2N and BN 2 series.
出处 《分子科学学报》 CAS CSCD 1999年第3期177-182,共6页 Journal of Molecular Science
基金 黑龙江省自然科学基金
关键词 三元硼氮环 SCF-MO从头算 硼氮键 three-membered boron-nitrogen rings SCF-MO ab initio calculation boron-nitrogen bonding
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