| 乙烯二卤代物优势构象的量子化学研究 |
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| 引用本文： | 钟爱国 戚君蓉. 乙烯二卤代物优势构象的量子化学研究[J]. 科学技术与工程, 2007, 7(17): 4435-4437 |
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| 作者姓名： | 钟爱国 戚君蓉 |
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| 作者单位： | 浙江台州学院医药化工学院,临海,317000;浙江台州学院医药化工学院,临海,317000 |
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| 摘 要： | 采用密度泛函理论（DFT）中的B3LYP方法对混合二卤代乙烯化合物的结构（用6-31G（d,p）基组）作了计算,得出不同构型的最低能量值。用DFT方法中的B3LYP/6-311＋G（3df,3pd）在相同的计算水平下,通过Mulliken布居数和键能分析考察了混合二取代乙烯分子取其优势构型的内在原因。
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| 关 键 词： | 密度泛函理论 乙烯取代物 顺反异构体 优势构象 |
| 文章编号： | 1671-1819(2007)17-4435-03 |
| 修稿时间： | 2007-04-16 |
DFT Study on the Dominant Conformation of substituted Ethylene |
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| ZHONG Ai-guo,QI Jun-rong. DFT Study on the Dominant Conformation of substituted Ethylene[J]. Science Technology and Engineering, 2007, 7(17): 4435-4437 |
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| Authors: | ZHONG Ai-guo QI Jun-rong |
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| Affiliation: | School of Pharmaceutical and Chemical Engineering, Taizhou College, Linhai 317000,P. R. China |
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| Abstract: | It were optimized to the geometries of minimum energy of cis-trans di-substituted ethylene by F,Cl. By the same DFT method of B3LYP/6-311+G(3df, 3pd), the resonant frequency was also calculated through analysis of the effects of internal reasons by Mulliken populations. |
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| Keywords: | DFT ethylene derivatives cis-trans isomers dominant conformation |
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