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运用G98W程序,采用Lanl2dz基组,对茂金属配合物{(eta~5-C_5H_5)MoX(CO)_2[C(CH_2)_2CH_2O]}(X:Cl、Br、I)进行从头算研究,探讨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,以及一些前沿分子轨道的组成特征等。结果表明,标题配合物结构在能量上是稳定的,因而能作为结构单元而存在。为茂金属配合物的合成、分子组装提供理论参考。
The ab initio study on the metallocene complex MoX (CO) _2 [C (CH_2) _2CH_2O]} (X: Cl, Br, I) using the G98W program and the Lanl2dz basis set The stability of the complex structural unit, molecular orbital energy, the law of the atomic net charge, as well as some frontier molecular orbital compositional characteristics. The results show that the title complex structure is energetically stable and therefore can exist as a structural unit. For the synthesis of metallocene complexes, molecular assembly provides a theoretical reference.