| 锥形硼烷B5H10X的结构和成键性质 |
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| 引用本文： | 武海顺,许小红,张聪杰.锥形硼烷B5H10X的结构和成键性质[J].物理化学学报,2000,16(7):627-631. |
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| 作者姓名： | 武海顺 许小红 张聪杰 |
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| 作者单位： | Department of Chemistry Shanxi Normal University,Linfen 041004 |
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| 基金项目： | 国家自然科学基金!(29741004)，山西省自然科学基金 |
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| 摘 要： | 采用从头算分子轨道法对锥型硼烷Ｂ５Ｈ１０Ｘ（Ｘ＝Ｂｅ＾－，Ｂ，Ｃ＾＋，ＢｅＨ，ＣＨ＾２＋，Ｂ＾２－，Ｃ＾－，Ｎ，Ｏ＾＋，ＢＨ＾－，ＣＨ，ＮＨ＾＋和ＯＨ＾２＋）进行了研究，结果表明，端氢和桥氢原子与帽基原子相对位置的变化是由帽基原子和环原子轨道的弥散程度及环的尺寸效应共同决定的，端氢原子对桥氢原子的空间位置有着制约作用。
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| 关 键 词： | 硼烷 从头算 结构 成键特征 |
| 收稿时间： | 1999-10-18 |
| 修稿时间： | 2000-01-28 |
Structure and Bonding Properties of Pyramidal B5H10X |
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| Wu Haishun,Xu Xiaohong,Zhang Congjie.Structure and Bonding Properties of Pyramidal B5H10X[J].Acta Physico-Chimica Sinica,2000,16(7):627-631. |
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| Authors: | Wu Haishun Xu Xiaohong Zhang Congjie |
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| Institution: | Department of Chemistry Shanxi Normal University,Linfen 041004 |
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| Abstract: | Pyramidal boranes B5H10X(X=Be-, C+, B, BeH, BH+, CH2+, B2-, C-, N, O+, BH-, CH, NH+and OH2+)have been optimized using ab initio molecular orbital method. The results show that relative space positions of terminal hydrogen(Ht)and bridge hydrogen (Hb) were controlled by the degree of orbital diffusion associated with the cap(X) and B5 ring atoms, and the size of B5 ring. In addition, space position of Hb was limited by Ht.The calculated results also show that Br-Ht bonds bent towards the cap(X) and B-Hb-B away from it. All calculations for optimized configuations and total energies of B5H10X were carried out at MP2/6 31G,HF/D95V and MP2/D95V level. |
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| Keywords: | Boranes Ab initio Structure Bonding properties |
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