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

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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.

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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

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

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Authors and Affiliations

  1. Instituto de Física, Universidade de São Paulo, C. P. 66318, São Paulo, SP, 05508-090, Brazil

    Eduardo Diaz Suarez & Helena Maria Petrilli

  2. Instituto Federal de Educação Ciência e Tecnologia de São Paulo, Matão, SP, 15991-502, Brazil

    Filipe Camargo Dalmatti Alves Lima

  3. Fundacentro–Fundação Jorge Duprat Figueiredo de Segurança e Medicina do Trabalho, São Paulo, SP, 05409-002, Brazil

    Patrícia Moura Dias

  4. Departamento de Química Fundamental, Instituto de Química, Universidade de São Paulo, Av. Prof. Lineu Prestes 748, São Paulo, SP, 05508-000, Brazil

    Vera R. L. Constantino

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  1. Eduardo Diaz Suarez
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Suarez, E.D., Lima, F.C.D.A., Dias, P.M. et al. Theoretical UV-Vis spectra of tetracationic porphyrin: effects of environment on electronic spectral properties. J Mol Model 25, 264 (2019). https://doi.org/10.1007/s00894-019-4149-6

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