DFT 研究卟嗪和四（1,2,5-噻二唑）卟嗪与 Y、La 和 Lu 配合物的分子和电子结构。

Research Institute of Chemistry of Macroheterocyclic Compounds, Ivanovo State University of Chemistry and Technology, Sheremetievskiy av. 7, 153000 Ivanovo, Russia.

Molecules. 2020 Dec 29;26(1):113. doi: 10.3390/molecules26010113.

Electronic and geometric structures of Y, La and Lu complexes with porphyrazine (Pz) and tetrakis(1,2,5-thiadiazole)porphyrazine (TTDPz) were investigated by density functional theory (DFT) calculations and compared. The nature of the bonds between metal atoms and nitrogen atoms has been described using the analysis of the electron density distribution in the frame of Bader's quantum theory of atoms in molecule (QTAIM). Simulation and interpretation of electronic spectra were performed with use of time-dependent density functional theory (TDDFT) calculations. Description of calculated IR spectra was carried out based on the analysis of the distribution of the potential energy of normal vibrations by natural vibrational coordinates.

采用密度泛函理论（DFT）计算对 Y、La 和 Lu 与卟嗪（Pz）和四（1,2,5-噻二唑）卟嗪（TTDPz）的配合物的电子和几何结构进行了研究，并进行了比较。使用 Bader 分子中原子的量子理论（QTAIM）框架内电子密度分布的分析，描述了金属原子与氮原子之间键的性质。利用含时密度泛函理论（TDDFT）计算进行了电子光谱的模拟和解释。基于对通过自然振动坐标的振动势能分布的分析，对计算得到的红外光谱进行了描述。