【摘要】 采用密度泛函理论(DFT)中的B3LYP方法在6-31G*基组水平上,对二茂铁取代物进行几何优化,并在所得构型基础上,用微扰理论MP2/6-31G*方法计算结合能.从几何结构分析,-NH2、-OH对二茂铁结构的影响不同于其他取代基.从结合能分析,二茂铁取代物Fer-SiH3、Fer-PH2、Fer-SH的Fe2+的离子性强于Fer-CH3、Fer-NH2、Fer-OH的.更多还原

【Abstract】 The substituted Ferrocenes are optimized by using the Density Functional Theory （DFT） at the B3LYP/6-31G^* level.At the B3LYP/6-31G^* optimized geometries,the binding energies are evaluated by employing MP2/6-31G^* method.From the calculated results,two conclusions are obtained: one is that the influences of substituents of-NH₂ and-OH on the geometries of Ferrocene are different from those of other substituents（-CH₃,-SiH₃,-PH₂,and-SH）;asnother is that the substituents of-SiH₃,-PH₂,and-SH results in stronger ionicity for Fe²⁺ than the other substituents of-CH₃,-NH₂,and-OH.更多还原