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Journal of Molecular Modeling

, 25:264 | Cite as

Theoretical UV-Vis spectra of tetracationic porphyrin: effects of environment on electronic spectral properties

  • Eduardo Diaz Suarez
  • Filipe Camargo Dalmatti Alves LimaEmail author
  • Patrícia Moura Dias
  • Vera R. L. Constantino
  • Helena Maria Petrilli
Original Paper
  • 80 Downloads

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.

Keywords

DFT Porphyrin UV-Vis spectroscopy CAM-B3YLP 

Notes

Acknowledgments

The calculations used the computational resources provided by the HPC-USP/Rice agreement and the cluster funded by FAPESP. The authors also acknowledge the computational time provided by the CENAPAD/SP.

Funding information

The authors thank the financial support provided by the INCT-INEO, CNPq and FAPESP.

Supplementary material

894_2019_4149_MOESM1_ESM.docx (7.3 mb)
ESM 1 (DOCX 7432 kb)

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Copyright information

© Springer-Verlag GmbH Germany, part of Springer Nature 2019

Authors and Affiliations

  1. 1.Instituto de FísicaUniversidade de São PauloSão PauloBrazil
  2. 2.Instituto Federal de Educação Ciência e Tecnologia de São PauloMatãoBrazil
  3. 3.Fundacentro–Fundação Jorge Duprat Figueiredo de Segurança e Medicina do TrabalhoSão PauloBrazil
  4. 4.Departamento de Química Fundamental, Instituto de QuímicaUniversidade de São PauloSão PauloBrazil

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