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运用G98W程序,采用Lan12dz基组,对茂金属配合物[2,5-(Me3Si)2MeC5H2FeI(CO)2]进行从头算研究,探讨了配合物结构单元的稳定性、分子轨道能量、原子净电荷布居规律,以及一些前线分子轨道的组成特征等.结果表明,标题配合物在能量上可作为结构单元而稳定存在.该结构单元为茂金属配合物的合成、分子组装分析和催化活性研究提供理论依据.
Ab initio calculations of the metallocene complex [2,5- (Me3Si) 2MeC5H2FeI (CO) 2] were carried out using the G98W program using the Lan12dz basis set. The stability of the complex structural units, molecular orbital energies, net atomic charges And the compositional characteristics of some frontier molecular orbitals.The results show that the title complex can stably exist as a structural unit in energy.The structural unit provides the synthesis, molecular assembly analysis and catalytic activity of metallocene complexes Theoretical basis.