二茂铁取代物的理论研究

A THEORETⅠCAL STUDY OF THE SUBSTⅠTUTES OF FERROCENE

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.

The substituted Ferrocenes are optimized by using the Density Functional Theory （DFF） at the B3LYP/6 -31G^＊ level. At the B3LYP/6 -31G^＊ optimized geometries, the binding energies are evaluated by employing MP2/6 -31 G^＊ 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, - Sill3, - PH2, and - SH） ; asnother is that the substituents of - Sill3, - PH2, and - SH results in stronger ionicity for Fe^2＋ than the other substituents of - CH3 , - NH2, and - OH.