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用DFT方法计算分析了1,2,5-噻重氮和1,4-二正戊氧基苯环化的自由四氮杂卟啉及其金属镁配合物的分子和电子结构,理论计算的键参数和单晶结构测定结果一致。进一步对1,2,5-噻重氮和1,4-二正戊氧基苯环化的自由四氮杂卟啉的红外光谱进行了正则坐标分析和光谱模拟,以及用TD-DFT方法对1,2,5-噻重氮和1,4-二正戊氧基苯环化的四氮杂卟啉金属镁配合物的电子吸收光谱进行了分析和谱峰归属,比较了四氮杂卟啉环上取代基的电子性质对四氮杂卟啉衍生物光谱性质的影响。
The molecular and electronic structures of 1,2,5-thiadiazoles and 1,4-di-n-pentyloxybenzene cyclized free porphyrazine and their metal magnesium complexes were calculated and analyzed by DFT method. The calculated theoretical Key parameters and single crystal structure determination of the same. The IR spectra of 1,2,5-thiadiazoles and 1,4-di-n-pentyloxybenzylation of free porphyrazine were further studied by means of regular coordinate analysis and spectral analysis, and by TD-DFT method The electronic absorption spectra of 1,2,5-thiazine and 1,4-di-n-pentyloxybenzene cyclized porphyrazine metal magnesium complexes were analyzed and assigned. The four azaporphyrin Effect of Electronic Properties of Substituents on the Spectroscopic Properties of Azithioporphyrin Derivatives.