| 环键角优化方案 |
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| 引用本文： | 云逢存,赖旭昊.环键角优化方案[J].中山大学学报(自然科学版),1989(4). |
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| 作者姓名： | 云逢存 赖旭昊 |
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| 作者单位： | 中山大学化学系，中山大学化学系 |
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| 摘 要： | 为了确定和描述平面五和六员环分子的几何,本文提出键长采用对应的标准键长,环键角用多重黄金分割技巧优化到该键角与对应的标准键角间的残差平方和最小。用该法计算了呋喃、吡咯和香豆素的环内键角,计算结果与实验值很接近。
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| 关 键 词： | 环键角 呋喃 吡咯 香豆素 |
A Method for Optimization of Ring Bond Angles |
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| Yun Fengcun,Lai Xuhao.A Method for Optimization of Ring Bond Angles[J].Acta Scientiarum Naturalium Universitatis Sunyatseni,1989(4). |
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| Authors: | Yun Fengcun Lai Xuhao |
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| Institution: | Yun Fengcun;Lai Xuhao Department of Chemistry |
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| Abstract: | In order to define and describe the geometries of planar pentatomic and hexadydric ring molecules, the paper suggests a method, in which the correspon- ding standard bond lengthes were used for calculation of the ring bond angles by optimization with the multi-golden section technique to minimize the sum of squares of the residuals between them and the corresponding standard bond angles. The method was applied to the calculation of the ring bond angles of furan, pyrrole, and coumarin. The calculated results are in good agreement with the experimental data. |
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| Keywords: | ring bond angle furan pyrrole coumarin |
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