摘要
用从头算方法在Ｂ３ＬＹＰ／６－３１Ｇ＊＊水平上对亚胺膦Ｒ３ＰＮＨ（Ｒ＝ＣＨ３，Ｃｌ）进行了理论计算研究。结果表明这两种亚胺膦的极性，Ｐ－Ｎ键性质及分子轨道存在明显差异，亚胺膦（ＣＨ３）３Ｐ＝ＮＨ及其Ｐ－Ｎ键的极性很强，而Ｃｌ３Ｐ＝ＮＨ的极性则较弱。与Ｃｌ３Ｐ＝ＮＨ相比（ＣＨ３）３Ｐ＝ＮＨ可能是较好的类Ｗｉｔｔｉｎｇ反应试剂。
The iminophosphoranes R_3PNH(R=CH_3, and Cl)were theoretically studied by ab initio calculations at the B3LYP/6-31G~** level. The calculated results show that thest two iminophosphoranes have much difference in their P-N bond properties, polar characters and molecular orbitals. It is shown that the polarity of CH_3P=NH and its P-N bond is much stronger than Cl_3P=NH. Thus CH3P=NH would be the better aza-Wittig reactant compared to Cl_3P=NH.
关键词
亚胺膦
极性
分子轨道
P-N键性质
从头算
iminophosphoranes, polar characters, P-N bond properties, molecular orbitp
