Research Institute of Chemistry of Macroheterocyclic Compounds, Ivanovo State University of Chemistry and Technology, Sheremetievskiy Av. 7, 153000 Ivanovo, Russia.
Int J Mol Sci. 2022 May 11;23(10):5379. doi: 10.3390/ijms23105379.
Electronic and geometric structures of metal-free, Al, Ga and In complexes with tetrapyrazinoporphyrazine (TPyzPA) and octachlorotetrapyrazinoporphyrazine (TPyzPACl) were investigated by density functional theory (DFT) calculations and compared in order to study the effect of chlorination on the structure and properties of these macrocycles. The nature of the bonds between metal atoms and nitrogen atoms was described using the NBO-analysis. Simulation and interpretation of electronic spectra were performed with the use of time-dependent density functional theory (TDDFT). A description of calculated IR spectra was carried out based on the analysis of the distribution of the potential energy of normal vibrational coordinates.
采用密度泛函理论（DFT）计算研究了不含金属的 Al、Ga 和 In 与四吡嗪卟啉嗪（TPyzPA）和八氯四吡嗪卟啉嗪（TPyzPACl）的配合物的电子和几何结构，并进行了比较，以研究氯化对这些大环结构和性质的影响。采用自然键轨道（NBO）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）进行了电子光谱的模拟和解释。根据对正则振动坐标势能分布的分析，对计算得到的红外光谱进行了描述。
