We found a match
Your institution may have access to this item. Find your institution then sign in to continue.
- Title
Theoretical UV-Vis spectra of tetracationic porphyrin: effects of environment on electronic spectral properties.
- Authors
Suarez, Eduardo Diaz; Lima, Filipe Camargo Dalmatti Alves; Dias, Patrícia Moura; Constantino, Vera R. L.; Petrilli, Helena Maria
- Abstract
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.
- Subjects
METALLOPORPHYRINS; PORPHYRINS; MACROCYCLIC compounds; POLAR effects (Chemistry); DENSITY functional theory; OPTICAL spectra
- Publication
Journal of Molecular Modeling, 2019, Vol 25, Issue 9, pN.PAG
- ISSN
1610-2940
- Publication type
Article
- DOI
10.1007/s00894-019-4149-6