| 基于DFT和从头算方法的几个三元杂环化合物的理论研究 |
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| 引用本文： | 程学礼,赵燕云. 基于DFT和从头算方法的几个三元杂环化合物的理论研究[J]. 计算机与应用化学, 2007, 24(6): 799-802 |
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| 作者姓名： | 程学礼 赵燕云 |
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| 作者单位： | 泰山学院化学系,山东,泰安,271021;泰山学院化学系,山东,泰安,271021;曲阜师范大学化学科学学院,山东,曲阜,273165 |
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| 基金项目： | 国家自然科学基金 , 泰山学院重点课题(P05-2-01)教改课题 |
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| 摘 要： | 使用Gaussian94程序包和密度泛函方法(DFT)B3LYP以及从头算方法MP2在B3LYP／6-311 G**基组水平上,对4种三元杂环化合物环丙烷、环氧乙烷、环乙亚胺和硫杂环丙烷进行了全优化,其理论数据和文献数据符合得很好,这表明该方法是可靠的。接着,应用振动模式分析和电子布居分析对它们进行了研究,而且提供了一些热动力学数据。
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| 关 键 词： | 环丙烷 环氧乙烷 环乙亚胺 硫杂环丙烷 理论研究 |
| 文章编号： | 1001-4160（2007）06-799-802 |
| 修稿时间： | 2006-11-222007-05-15 |
Theoretical studies on some triatomic heterocyclic compounds based on DFT and ab initio methods |
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| Cheng Xueli,Zhao Yanyun. Theoretical studies on some triatomic heterocyclic compounds based on DFT and ab initio methods[J]. Computers and Applied Chemistry, 2007, 24(6): 799-802 |
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| Authors: | Cheng Xueli Zhao Yanyun |
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| Abstract: | Four triatomic heterocyclic compounds, cyclopropane, oxacyclopropane, ethyleneimine and thiirane were fully optimized utilizing Gaussian94 program package with a density functional theory (DFT) method B3LYP and an ab initio method MP2 at 6-311 G** level, and the theoretical results agrees well with the reference data, which shows that this method is reliable. Subsequently, the vibrational mode analysis and electron population analysis were carried out, and some thermodynamic data were provided. |
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| Keywords: | cyclopropane oxacyclopropane ethyleneimine thiirane theoretical studies |
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