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硼烷电子结构的量子化学计算（Ⅰ）——B₅H₉、B₆H₆^2-、B₆H₁₀和B₄H₁₀及其骨架的电子结构

QUANTUM-CHEMICAL CALCULATIONS ON ELECTRONIC STRUCTURES OF BORANES（Ⅰ） ——ELECTRONIC STRUCTURES OF BORANES B₅H₉, B₆H₆^2-,B₆H₁₀ AND B₄H₁₀

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【Author】 Wang Zhizhong, Shen Erzhong, Fan YUguo and Tang Aoqing(Institute of Theoretical Chemistry, Jilin University, Changchun)

【机构】吉林大学理论化学研究所；吉林大学理论化学研究所；

【摘要】本文用Abinitio和CNDO/2法计算了硼烷B₆H₆^2-,B₅H₉,B₆H₁₀和B₄H₁₀及其骨架和配位氢的电子结构。着重从硼烷骨架和配位氢相互作用观点讨论了硼烷的成键。指明了骨架B_n已完全确定了硼烷的成键轨道个数。更多还原

【Abstract】 In present paper the electronic Structures of boranes B₅H₉, B₆H₃^2-, B₆H₁₀ and B₄H₁₀ and their skeletons and coordinated hydrogens have been calculated by means of STO-3G and CNDO/2 methods. The emphasis is put on the discussion of bondings of boranes on the basis of interactions between borane skeletons and coordinated hydrogens. It is shown that the number of bonding molecular orbitals for boranes is fully determined by the skeletons B_n.更多还原