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。
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.
基金
中央民族大学211工程资助项目
