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Photophysical properties prediction of selenium- and tellurium-substituted thymidine as potential UVA chemotherapeutic agents

  • Jenny Pirillo
  • Bruna Clara De Simone
  • Nino RussoEmail author
Regular Article
Part of the following topical collections:
  1. Health & Energy from the Sun: a Computational Perspective

Abstract

Density functional theory and time-dependent density functional theory calculation for a series of photophysical properties (absorption spectra, singlet and triplet excitation energies and spin–orbit matrix elements) have been performed on the sulfur-, selenium- and tellurium-substituted thymine. The heavy atoms have been substituted in 2 or 4 and in both 2,4 position of the thymine ring. Different pathways for the population of the lowest triplet state have been considered. We find that all the considered systems are potential UVA chemotherapeutic agents since the lowest triplet states lie above the energy required for the production of the highly cytotoxic 1 Δ g excited oxygen molecule and due to the possible and efficient intersystem crossings ensured by high spin–orbit coupling values.

Keywords

TDDFT Photodynamic therapy Excited states Substituted thymidines 

Notes

Acknowledgments

This work has been financially supported by Universita della Calabria and FP7-PEOPLE-2011-IRSES, Project No. 295172.

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Copyright information

© Springer-Verlag Berlin Heidelberg 2015

Authors and Affiliations

  • Jenny Pirillo
    • 1
  • Bruna Clara De Simone
    • 1
  • Nino Russo
    • 1
    Email author
  1. 1.Dipartimento di Chimica e Tecnologie ChimicheUniversità della CalabriaRendeItaly

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