Studies on photophysical and energy transfer processes of photosensibilizers with emphasis in photodynamic therapy: an approach of first principles

• Grant number: 18/25576-6
• Support Opportunities: Scholarships in Brazil - Doctorate (Direct)
• Start date: May 01, 2019
• End date: September 30, 2023
• Field of knowledge: Physical Sciences and Mathematics - Physics - Condensed Matter Physics
• Principal Investigator: Paula Homem-de-Mello
• Grantee: Jhonathan Rosa de Souza
• Host Institution: Centro de Ciências Naturais e Humanas (CCNH). Universidade Federal do ABC (UFABC). Ministério da Educação (Brasil). Santo André , SP, Brazil
• Associated scholarship(s): 21/09841-4 - Environment effects on photosensitizer properties and energy transfer processes studied by means of QMMM approaches, BE.EP.DD

Abstract

To elucidate and understand the photophysical and energy transfer processes of potential photosensitizers for photodynamic therapy, computational studies for compounds derived from anthocyanin, anthraquinone and porphyrin will be carried out. DFT and TD-DFT approaches will be employed mainly in optimizing the geometry of the molecules, obtaining absorption spectra, electronic transitions and molecular orbitals. To compare and delineate the accuracy of the DFT approaches for these systems, the multirreference methods CASPT and NEVPT will also be used to calculate the electronic structure of the fundamental and excited states. The detailed study of the electronic structure and the photophysics of these dyes may provide indications for the elucidationof relevant processes for the generation of singlet oxygen, a fundamental step for effectiveness of photodynamic therapy. (AU)

Scientific publications

(References retrieved automatically from Web of Science and SciELO through information on FAPESP grants and their corresponding numbers as mentioned in the publications by the authors)

DE SOUZA, JHONATHAN ROSA; DE MORAES, MATHEUS MORATO F.; AOTO, YURI ALEXANDRE; HOMEM-DE-MELLO, PAULA. Can one use the electronic absorption spectra of metalloporphyrins to benchmark electronic structure methods? A case study on the cobalt porphyrin. Physical Chemistry Chemical Physics, v. 22, n. 41, p. 23886-23898, NOV 7 2020. (18/04617-6, 18/14629-1, 18/25576-6, 17/21199-0)

SOUZA, JHONATHAN R.; CURUTCHET, CARLES; AOTO, YURI A.; HOMEM-DE-MELLO, PAULA. Benchmarking DFT functionals for photophysics of pyranoflavylium cations. JOURNAL OF MOLECULAR GRAPHICS & MODELLING, v. 122, p. 11-pg., 2023-03-31. (17/21199-0, 21/09841-4, 18/25576-6)