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Density Functional Theory calculations of Photosensitizers used in Photodynamic Therapy
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  • Bauyrzhan Myrzakhmetov,
  • Akbar Dauletbay,
  • Matieyendou Goussougli,
  • Akmaral Darmenbayeva,
  • Philippe Arnoux,
  • Irina Tsoy,
  • Celine Frochot
Bauyrzhan Myrzakhmetov
University of Lorraine

Corresponding Author:[email protected]

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Akbar Dauletbay
Al-Farabi Kazakh National University
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Matieyendou Goussougli
University of Lorraine
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Akmaral Darmenbayeva
M Kh Dulaty Taraz Regional University
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Philippe Arnoux
University of Lorraine
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Irina Tsoy
M Kh Dulaty Taraz Regional University
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Celine Frochot
University of Lorraine
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Abstract

The quantum-chemical method is a crucial area of innovation for photodynamic therapy. Density Functional Theory can be used to investigate the electronic structures, excited states, and other photochemical properties of a photosensitizer. In the present study, the intensities and energies of electronic transitions are calculated, and absorption and vibrational spectra of two photosensitizers, protoporphyrin IX and pyropheophorbide-a are simulated. The calculation proved the experimental results of the fact that pyropheophorbide-a exhibits the intense absorption of Qx at longer wavelength than protoporphyrin IX, and absorption intensity is higher than protoporphyrin IX. Additionally, the influence of solvent models on IR-spectra calculation is studied. This study can lead to the design of new photosensitizers to improve PDT efficiency.