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五员碳环、氮环和磷环比较的量子化学研究

Quantum Chemistry Studies on the Comparison of Five-membered Carbon Rings, Nitrogen Rings and Phosphorus Rings

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【Author】 ZHANG Yan a MA Hui-Yuan b ZENG Fan-Gang c DAI Bai-Qing d a (Colledge of Life and Environment, Central University for Nationalities, Beijing 100081, China) b (Northeast Normal University, Changchun 130024, China) c (School of Environment and Resources, Renmin University of China, Beijing 100872, China ) d (Department of Chemistry, Harbin Normal University, Harbin 150080, China)

【机构】中央民族大学生命与环境科学学院；东北师范大学化学学院；中国人民大学环境学院；哈尔滨师范大学化学系北京100081；长春130024；北京大学100872；哈尔滨150080；

【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。更多还原

【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.更多还原

【关键词】五员环；密度泛函(DFT)；从头算；稳定性；
【Key words】 five-membered； DFT； ab initio； calculations； stabilities；

【基金】中央民族大学211工程资助项目

【文献出处】结构化学 ,Chinese Journal of Structural Chemistry , 编辑部邮箱 ,2004年01期

【分类号】O641
【被引频次】2
【下载频次】99

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