连接基团对双核二茂铁分子结构参数影响的计算研究

摘要

采用Gaussian商用软件密度泛函理论( DFT)中的B3LYP方法，在6-311G∗基组水平上，对双核二茂铁进行几何优化，获得平衡构象。在此基础上，计算了二茂铁间连接基团对双核二茂铁分子偶极距、前线轨道能隙、原子电荷及键长等分子参数的影响。结果表明，连接基团越复杂，双核二茂铁分子前线轨道能隙减小，分子整体稳定性下降，弱键位于连接基团内；本研究范围内，最为稳定的双核二茂铁为二二茂铁基甲烷。%Based on Gaussian communication software,the effect of link-group on double-core ferrocene was studied by DFT theory and B3LYP method.The results show that B3LYP method is suitable for investigation in this study.Link-group greatly changes the structure of double-core ferrocene.With the number of group—CH3 increasing,the energy gaps of frontier molecular orbital and the stability of the molecular are decreased.Weak point of the molecular is located in the link-group.The double ferrocenyl-methane is the most stable molecular in this study.