| 亚胺膦R_3PNH(R =CH_3,Cl)的极性及P-N键性质的理论研究 |
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| 引用本文： | 吕文彩.亚胺膦R_3PNH(R =CH_3,Cl)的极性及P-N键性质的理论研究[J].结构化学,2000,19(6). |
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| 作者姓名： | 吕文彩 |
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| 作者单位： | 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 |
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| 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Wittig反应试剂。
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| 关 键 词： | 亚胺膦 极性 P=N键性质 分子轨道 |
Theoretical Study on the Polar Characters and P- N Bond Properties of the Iminophosphoranes R3PNH with R = CH3 and CI |
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| LB Wen-Cai,\$.Theoretical Study on the Polar Characters and P- N Bond Properties of the Iminophosphoranes R3PNH with R = CH3 and CI[J].Chinese Journal of Structural Chemistry,2000,19(6). |
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| Authors: | LB Wen-Cai \$ |
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| Institution: | L*B Wen-Cai \$ |
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| Abstract: | 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. |
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| Keywords: | iminophosphoranes polar characters P-N bond properties molecular orbitp |
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