1,3-二磷硅杂丙二烯及其相关分子的量子化学计算研究

Study of Quantum Chemical Calculation on 1,3-Diphosphasilaallene and Related Molecules

使用abinitio(HF)和密度泛函法(B3LYP,B3P86),在6-311++G(d,p)和6-311++G(3df,2p)水平,对1,3-二磷硅杂丙二烯及其相关分子进行了优化构型的量子化学计算.计算结果表明,标题物分子Ⅰ-Ⅷ为弯曲几何构型,NBO分析表明,在标题物Ⅰ-Ⅳ中,末端Si、P原子有孤对电子,标题物Ⅰ中有较弱的Si←P配键和强的P≡P键,标题物Ⅱ中有Si←-P键和P=P健,标题物Ⅲ中有两个Si=P键,标题物Ⅳ中有P-Si键和Si≡P键.

Using ab initio （ H F） and the density functional theory （B3 LYP, B3 P86） at 6-311 ＋ ＋ G （d, p ）and 6-311 ＋ ＋G（ 3d f, 2p ） basis sets, 1,3-diphosphasilaallene and related molecules have been calculated. The optimized geometry,atomic charge,molecular enery and frontier obital energy level of titled compounds are obtained. The calculated results show that titled compounds Ⅰ-Ⅲ have a bent geometry. NBO analysis on the titled compounds are done at B3LYP/6-311 ＋ ＋ G（ d,p ） level, the results show that terminal Si atom and P atom in titled compounds Ⅰ-Ⅳ have lone pair electrons, Ⅰ have Si ←P bond and P≡P bond, Ⅱ have Si←P bond and P=P bond, Ⅲ have two Si≡P bond, Ⅳ have P-Si bond and Si= P bond .