| 卤素含氧酸的稳定性和酸性强弱的理论研究 |
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| 引用本文： | 曹阳,王友良,罗仕忠. 卤素含氧酸的稳定性和酸性强弱的理论研究[J]. 苏州大学学报(医学版), 1987, 0(3) |
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| 作者姓名： | 曹阳 王友良 罗仕忠 |
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| 作者单位： | 苏州大学化学系，苏州大学化学系，苏州大学化学系 |
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| 摘 要： | 卤素含氧酸HXOn(X=Cl,Br,I,n=1,2,3,4)的稳定性和酸性强弱与中心原子X在X—O—H健合方向上的原子杂化轨道成份,及X和O的价电荷集居有直接的联系。本文利用CNDO/2计算方法,结合密度矩阵分析法求得了一系列卤素含氧酸分子中X—O—H键合方向上X和O的原子杂化轨道和价电荷集居数,从而讨论了它们对分子的稳定性和酸性强弱的影响和其变化规律,并且讨论了中心原子X的d成份的作用。
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| 关 键 词： | 密度矩阵 自然杂化轨道 卤素含氧酸 |
Theoretical Study on the Activity and Stability of HXOn Molecules |
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| Cao Yang Wang Youliang Luo Shizhong. Theoretical Study on the Activity and Stability of HXOn Molecules[J]. Journal of Suzhou University(Natural Science), 1987, 0(3) |
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| Authors: | Cao Yang Wang Youliang Luo Shizhong |
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| Affiliation: | Department of Chemistry |
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| Abstract: | The acidity and stability of HXOn(X=Cl, Br, I;n=1,2,3,4) are directly concerned with the atomic hybrid orbital and valence etectron population lof X and O on the X-O-H bond direction. In this paper, quantum chemica CNDO/2 calculation and density matrix analysis method are carried out to obtain the atomic hyridb orbitals and valence electron populations of X and O on the X-O-H bond direction. And their effects on the stability and acidity of molecnles are discussed, so the consequence can be given out. We also interpret the role which the d-orbital of center atom X play. |
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| Keywords: | Density Matrix Natural Hybrid Orbitals Halogen Oxy-acid |
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