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基于自洽反应场(SCRF)中的极化连续介质模型(PCM),采用密度泛函理论B3LYP/6-31G**计算了以二硫醚和芳环为桥基的两类双β-二酮配体的空间构型和电子结构,结合其配合物晶体结构数据,研究配体分子电子结构与配位性的关联性.结果表明,配体分子的几何构型、前线轨道、偶极矩和电荷布居,与配合物构型、活性配位原子和配位形式(单核或多核、分子内或分子间)之间的关联性与一致性十分有意义.配体的理论计算研究可以在一定层次上为配合物几何结构特征和配位特性提供合理的分析与预测.
Based on the polarized continuum model (PCM) in self-consistent reaction field (SCRF), two types of bis-β-bis The geometry and electronic structure of ketone ligands and the crystal structure data of their complexes were used to study the relationship between the electronic structure and the coordination properties of the ligands. The results show that the geometrical configuration of the ligands, frontier orbital, dipole moment And charge population, and ligand configuration, active coordination atoms and coordination form (single or multi-core, intramolecular or intermolecular) the relevance and consistency between the very meaningful theoretical calculations of ligand can At a certain level, it provides a reasonable analysis and prediction for the geometric structure and coordination properties of the complex.