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运用密度泛函理论(DFT)在B3LYP/6-31G水平上,对4个邻菲罗林桥联多胺进行几何构型的全优化。计算得到原子净电荷分布、Mulliken成键布居和分子前沿轨道能量。分析所得数据得到活性原子及其相应的能级顺序。计算发现随着直链脂肪胺N原子电子数的增加,N原子与C原子生成的键级不断减少。本文预测了4个邻菲罗林桥联多胺的稳定性,为研究标题化合物的生物活性,配位化合物的合成提供理论指导。
The geometrical configurations of 4 o-phenanthroline bridged polyamines were optimized by density functional theory (DFT) at B3LYP / 6-31G level. Calculated net atomic charge distribution, Mulliken bond population and molecular frontier orbital energy. Analysis of the resulting data gives the active atoms and their corresponding order of energy levels. It is found that as the number of N atom of linear aliphatic amine increases, the bond order between N atom and C atom decreases. In this paper, the stability of 4-phenanthroline bridging polyamines is predicted, providing theoretical guidance for the study of the biological activity of the title compound and the synthesis of coordination compounds.