| 卤代硅烷分子的杂化轨道及结构与性质的关系研究 |
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| 引用本文： | 胡振明.卤代硅烷分子的杂化轨道及结构与性质的关系研究[J].化学研究与应用,1991(3). |
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| 作者姓名： | 胡振明 |
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| 作者单位： | 湖北师范学院化学系 黄石市 |
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| 摘 要： | 本文利用最大重迭方法,在分别考虑卤素配体的杂化及中央原子Si的d轨道杂化的基础上,计算了卤代硅烷系列分子实验构型下的杂化轨道,研究了卤代硅烷分子的NMR自旋偶合常数,IR伸缩频率和基团电负性与轨道成份的关系,较明确地反映了这类分子的化学键性质对分子谱学性质的影响。
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| 关 键 词： | 最大重迭法 杂化轨道 S轨道成份 |
STUDY ON THE HYBRID ORBITALS AND THE RELATIONSHIP BETWEEN THE PROPERTIES AND MOLECULAR STRUCTURE IN THE HALOSILANES |
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| Hu Zhenmin.STUDY ON THE HYBRID ORBITALS AND THE RELATIONSHIP BETWEEN THE PROPERTIES AND MOLECULAR STRUCTURE IN THE HALOSILANES[J].Chemical Research and Application,1991(3). |
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| Authors: | Hu Zhenmin |
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| Institution: | Hu Zhenmin Department of Chemistry,Hubei Normal University,Huangshi 435002 |
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| Abstract: | The maximum ovcrlap method was used to calculate the s-p-d hybrid orbitals of halosilanes. The calculations were performed in two different choices of halogen functions: (1) pure np. orbitals, (2) np. orbitals plus fractional s-character. Based on the theoretical analysis and comparative study, Excellent linear relationship between the s-character of silicon in silicon-hydrogen bond and the NMR spin-spin coupling constants, IR stretching frequencies and group electronegativities were obtained. |
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| Keywords: | Maximum Overlap Method Hybrid orbitals s-character |
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