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| 五员碳环、氮环和磷环比较的量子化学研究 | |
| 引用本文： | 张严,马慧媛,曾凡刚,戴柏青.五员碳环、氮环和磷环比较的量子化学研究[J].结构化学,2004,23(1):62-66. |
| 作者姓名： | 张严 马慧媛 曾凡刚 戴柏青 |
| 作者单位： | 1. 中央民族大学生命与环境科学学院,北京,100081 2. 东北师范大学化学学院,长春,130024 3. 中国人民大学环境学院,北京大学,100872 4. 哈尔滨师范大学化学系,哈尔滨,150080 |
| 基金项目： | 中央民族大学211工程资助项目 |
| 摘 要： | 用密度泛函(DFT)理论中的B3LYP和从头算(abinitio)理论中UHF,在6-31G基组水平上,对五员碳环、氮环和磷环进行几何优化计算,由所得结果讨论了分子的成键情况,对两类环(一类是C5H5、N5、P5;另一类是C5H5-、N5-和P5-)的相对稳定性分别作比较。结果表明:有机五员碳环比无机五员氮环、磷环稳定,而五员氮环与五员磷环相比,磷环更稳定。 |
| 关 键 词： | 五员环 密度泛函(DFT) 从头算 稳定性 |
Quantum Chemistry Studies on the Comparison of Five-membered Carbon Rings,Nitrogen Rings and Phosphorus Rings |
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| ZHANG Yan a MA Hui-Yuan b ZENG Fan-Gang c DAI Bai-Qing d a.Quantum Chemistry Studies on the Comparison of Five-membered Carbon Rings,Nitrogen Rings and Phosphorus Rings[J].Chinese Journal of Structural Chemistry,2004,23(1):62-66. | |
| Authors: | ZHANG Yan a MA Hui-Yuan b ZENG Fan-Gang c DAI Bai-Qing d a |
| Abstract: | The density functional theory (DFT/B3LYP) and Hartree-Fock (UHF) were carried out at 6-31G basis set for the geometry optimization of five-membered rings whose relative stabilities were compared from the calculated results. It is indicated that the stabilities of organic five-membered carbon rings are higher than those of inorganic nitrogen rings and phosphorus rings in iso-electronic system. The stability of phosphorus is higher than that of nitrogen in inorganic rings. |
| Keywords: | five-membered DFT ab initio calculations stabilities |
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