| 环己烷a、e键位取代衍生物稳定性的理论研究 |
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| 引用本文： | 胡珍珠,胡宗球. 环己烷a、e键位取代衍生物稳定性的理论研究[J]. 贵州大学学报(自然科学版), 2004, 21(3): 271-273 |
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| 作者姓名： | 胡珍珠 胡宗球 |
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| 作者单位： | 湖北师范学院,化学与环境工程系,湖北,黄石,435002;华中师范大学,化学学院,湖北,武汉,430079 |
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| 摘 要： | 采用DFT-B3LYP／6-31G(d，p)水平的几何全优化方法，对环己烷a、e键取代以及不同取代基(甲基、苯基)的一元取代衍生物进行了计算，从总能量、前线轨道能量、键能、分子的空间位阻和电子效应等微观角度对衍生物的稳定性进行了比较。结果表明：对同一取代基在不同位上，e键位取代比a键位更稳定；对同一位上的不同取代基，大基团比小基团更稳定。
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| 关 键 词： | 量化计算 环己烷衍生物 DFT-B3LYP 稳定性 |
| 文章编号： | 1000-5269(2004)03-0271-03 |
| 修稿时间： | 2004-02-25 |
Theoretical Study on the Stability of the Axial and Equatorial Bond of Cyclohexane Derivatives |
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| HU Zhen-zhu ,HU Zong-qiu. Theoretical Study on the Stability of the Axial and Equatorial Bond of Cyclohexane Derivatives[J]. Journal of Guizhou University(Natural Science), 2004, 21(3): 271-273 |
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| Authors: | HU Zhen-zhu HU Zong-qiu |
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| Affiliation: | HU Zhen-zhu 1,HU Zong-qiu 2 |
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| Abstract: | The stability of the axial and equatorial bond substituted derivates of cyclohexane have been calculated by DFT method at B3LYP/6-31G(d,p) level and the fully-optimized molecular geometries with Gaussian 98W program. By comparing with their total energy, frontier orbital energy levels, bond energy, and net charge on C atom, the result shows that the stability which substitutive derivates of equatorial substitution is more stable than that of axial substitution for the same substituting group;and the stability which substitutive derivates on the same position of bigger substituting group is more stable than that of smaller one. |
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| Keywords: | quantum chemistry calculation cyclohexane derivatives DFT-B3LYP/6-31G(d p) stability |
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