【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 =N
【机 构】
：
吉林大学理论化学研究所!理论化学计算国家重点实验室,长春,130023
论文部分内容阅读
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Wittig反应试剂。
The theoretical calculations of the iminophosphine R3PNH (R = CH3, Cl) at the B3LYP / 6 31G level were performed by ab initio method. The results showed that the polarity of these two kinds of IPN, P-N bond properties and molecular orbital there is a clear difference between the phosphoramidite (CH3) 3P = NH and P -N bond polarity is very strong, and Cl3P = NH Polarity is weaker. Compared with Cl3P = NH (CH3) 3P = NH may be a better Wittig reaction reagent.
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