Theoretical UV-Vis spectra of tetracationic porphyrin: effects of environment on electronic spectral properties
| Autor: | Vera R. L. Constantino, Patrícia Moura Dias, Filipe C. D. A. Lima, Eduardo Diaz Suarez, Helena M. Petrilli |
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| Rok vydání: | 2019 |
| Předmět: |
Materials science
010304 chemical physics Organic Chemistry Spectral properties 010402 general chemistry 01 natural sciences Porphyrin Catalysis Optical spectra Spectral line 0104 chemical sciences Computer Science Applications Inorganic Chemistry chemistry.chemical_compound Ultraviolet visible spectroscopy Computational Theory and Mathematics chemistry ESPECTROSCOPIA ULTRAVIOLETA Chemical physics 0103 physical sciences Density functional theory Physical and Theoretical Chemistry |
| Zdroj: | Repositório Institucional da USP (Biblioteca Digital da Produção Intelectual) Universidade de São Paulo (USP) instacron:USP |
| ISSN: | 0948-5023 |
| Popis: | Electronic and spectroscopic properties of tetracationic 5,10,15,20-tetrakis(1-methyl-4-pyridyl)-21H,23H-porphyrin (TMPyP) were investigated in the framework of the density functional theory (DFT). Modeling of implicit solvent, charge effects, and medium acidity were performed and compared with experimental results. Various hybrid exchange correlation functionals in the Kohn-Sham Scheme of the DFT were employed and various porphyrin models were constructed, simulating different environmental conditions. Since porphyrins present several technological applications with a plethora of interacting systems and the optical spectra profiles are often used to characterize these macrocyclic compounds, the study performed here aims to stablish a correct description of the UV-Vis spectrum. These results allowed to reproduce, both qualitatively as well as quantitatively, the Soret band of the TMPyP. |
| Databáze: | OpenAIRE |
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