| 三元杂环化合物的量子化学研究 |
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| 引用本文： | 程学礼.三元杂环化合物的量子化学研究[J].泰山学院学报,2003,25(6):76-79. |
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| 作者姓名： | 程学礼 |
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| 作者单位： | 泰山学院 化学系,山东 泰安 271021 |
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| 摘 要： | 使用Gaussian94程序包采用密度泛函理论方法B3LYP在6-311 G 基组水平上对4种三元杂环化合物进行全优化,得到的理论数据与文献值很好地吻合,证明这种方法对杂环化合物的优化是稳定而可靠的.在此基础上计算了它们的常用热力学参数和振动频率并进行了振动模式分析.
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| 关 键 词： | 杂环化合物 密度泛函理论 B3LYP 振动模式 热力学量 |
| 文章编号： | 1672-2590(2003)06-0076-04 |
| 修稿时间： | 2003年5月22日 |
Quantum chemistry studies of triatomic heterocyclic compounds |
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| CHENG Xue-li.Quantum chemistry studies of triatomic heterocyclic compounds[J].Journal of Taishan University,2003,25(6):76-79. |
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| Authors: | CHENG Xue-li |
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| Abstract: | Four triatomic heterocyclic compounds were optimized extensively by utilizing Gaussian94 program package at the B3LYP/6-311 G** level. The computed results are in good agreement with the experimental values, which shows that the Density Functional Theory (DFT) method is stable and reliable for optimizations of heterocyclic compounds.Based on this,some thermodynamic parameters and the vibrational frequencies were got and the vibrational analysis was carried out. |
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| Keywords: | heterocyclic compounds Density Functional Theory B3LYP vibrational mode thermodynamic parameter |
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