氯取代Neo-混杂卟啉的理论研究

Theoretical Study on Chlorine Substituted Neo-Confused Porphyrins

卟啉类化合物是一类重要的天然杂环大分子化合物,在生物体内在光合作用、氧的运输和储存以及电子转移功能等方面起重要作用。它们被广泛应用于材料科学、催化和医学领域,而且易于与金属结合形成有机金属衍生物。由于其光电特性,卟啉类化合物有望成为新型染料和光敏材料。本文采用密度泛函理论(DFT)和含时密度泛函理论(TDDFT)研究Neo-混杂卟啉及其三种异位氯取代Neo-混杂卟啉的分子结构和轨道分布和电子吸收光谱。

The group of porphyries is a vital natural heterocyclic macromolecular compound,which plays an important role in photosynthesis,oxygen transportation and storage,and electron transfer functions in organisms.They are widely used in the fields of materials science,catalysis and medicine and are easy to combine with metals to form organic metallic derivatives.Their photoelectric properties are expected to synthesize new dyes and photosensitive materials.In this paper,density functional theory(DFT)and TDDFT are used to study the molecular structure,orbital distribution and electron absorption spectra of NECP(Neo-confused Porphyrin)and its three diffident position of the chlorine substituted neo-confused porphyrin.