| AB INITIO STUDY ON VALENCE INDICES AND REACTIVITIES OF SOME BORAENS |
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| 作者姓名： | 曹阳 王友良 |
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| 作者单位： | Chemistry Department，Chemistry Department |
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| 摘 要： | In the pressnt paper, 3-21G ab initio molecular orbital calculations are performed on diborane B_2H_6 and the substituted bridged-atom species H_4B_2X_2(X=F, Cl, OH, NH_2, CH_3), and these geometries are optimized with the energy gradient technique. According to the quantum chemical definition of atomic valence, the valences of the bridged-atoms are calculated to study the characteristion of the bridging bond B-X-B. Some larger boranes B_4H_(10), B_5H_9, and B_5H_(11) are also calculated to discuss the valence indices and analyze the reactivities of the bridged-atoms.
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| 关 键 词： | 乙硼烷 分子结构 量子化学 化合价 |
AB INITIO STUDY ON VALENCE INDICES AND REACTIVITIES OF SOME BORAENS |
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| Caog Yan Wang Youliang Chemistry.AB INITIO STUDY ON VALENCE INDICES AND REACTIVITIES OF SOME BORAENS[J].Journal of Suzhou University(Natural Science),1991,7(2):190-196. |
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| Authors: | Caog Yan Wang Youliang Chemistry |
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| Institution: | Caog Yan Wang Youliang Chemistry Department |
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| Abstract: | In the pressnt paper, 3-21G ab initio molecular orbital calculations arc performed on diborane B2H6 and the substituted bridged-atom species H4B2X2(X=F, C1, OH, NH2, CH3),and these geometries are optimized with the energy gradient technique. According to the quantum chemical definition of atomic valence, the valences of the bridged-atoms are calculated to studtd the characteristion of the bridging bond B-X-B. Some larger boranes B4H10, B5H9, and B5H11 are also calculated to discuss the valence indices and analyze the reactiveities of the bridged-atoms. |
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| Keywords: | Valences Reactivities Boranes Ab initio calculations |
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