CH_2=CH(XM)(X=S,Se,Te;M=H,Li,Na,K,Rb,Cs,-)的从头算研究

An ab initio Study on CH 2CH(XM)(X=S,Se,Te; M=H,Li,Na,K,Rb,Cs,-)

应用相对论有效势在ＭＰ２水平上对ＣＨ２ＣＨ（ＸＭ）（Ｘ＝Ｓ，Ｓｅ，Ｔｅ；Ｍ＝Ｈ，Ｌｉ，Ｎａ，Ｋ，Ｒｂ，Ｃｓ，－）进行了从头计算研究．结果表明，所研究的化合物都有平面式和非平面桥式两种构型．分析了碱金属离子对两可亲核底物ＣＨ２ＣＨＸ－（Ｘ＝Ｓ，Ｓｅ，Ｔｅ）离域化的影响，并用自然布局分析方法（ＮＰＡ）研究了电荷分布的变化，得出了有价值的结论．

CH 2CH(XM)(X=S,Se,Te;M=H,Li,Na,K,Rb,Cs,-) have been studied with relativistic effective potential method at MP2 level. The results indicate that the system have two structures in which nonplanar bridged structure is lower in energy. The paper also investigate the influences of alkali metals on delocallization and analyze the NPA net charge population in two structures. Some meaningful conclusions are given.