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通过密度泛函理论计算比较性地研究了5,15-二(4-(5-乙酰基硫戊氧基)苯基)自由卟啉及其锌配合物的分子结构、电荷性质、分子轨道、电子吸收光谱和红外光谱.这类化合物具有在卟啉相对的两个中位的苯环上连有5-乙酰基硫戊氧基的新颖结构.模拟得到的这两个化合物的分子结构和电子吸收光谱以及红外光谱都与实验测得的符合得很好.通过与未取代的自由卟啉和卟啉锌的结构和性质进行比较,研究了中位取代基、极性溶剂和中心金属取代对此类卟啉化合物结构和性质的影响规律.对化合物的电子吸收光谱中的电子跃迁本质进行了归属,并通过基于正则坐标分析产生的动画对红外光谱的振动模式进行了指认.目前的工作将对理解此类新颖卟啉化合物的结构和性质以及取代基和溶剂效应提供很大的帮助.
The molecular structure, charge properties, molecular orbital, and molecular structure of 5,15-bis (4- (5-acetylthiopentyloxy) phenyl) porphyrin and their zinc complexes were comparatively studied by means of density functional theory calculations. Electron absorption spectroscopy and infrared spectroscopy.This kind of compound has a novel structure with 5-acetylthiopentyloxy groups attached to the two central benzene rings opposite to the porphyrin.The molecular structures of the two compounds simulated and the electronic structure Absorption spectra and infrared spectra are in good agreement with the experimental results.Compared with the structure and properties of unsubstituted porphyrin and zinc porphyrin, we studied the effects of the median substitution, polar solvent and central metal substitution The structure and properties of these porphyrins have been studied in this paper.The nature of electronic transitions in the electron absorption spectra of the compounds has been assigned and the vibrational modes of the infrared spectra have been identified by animations based on regular coordinate analysis.The current work It is of great help to understand the structure and properties of these novel porphyrin compounds as well as the substituents and solvent effects.