Banca de QUALIFICAÇÃO: JHONATHAN ROSA DE SOUZA

Uma banca de QUALIFICAÇÃO de DOUTORADO foi cadastrada pelo programa.
DISCENTE : JHONATHAN ROSA DE SOUZA
DATA : 24/09/2021
HORA: 14:00
LOCAL: https://meet.google.com/dgm-jueu-ynf
TÍTULO:

Studies on photosensitizer photophysic processes and energy transfer in view of photodynamic therapy: a first principles approach

PÁGINAS: 20
GRANDE ÁREA: Ciências Exatas e da Terra
ÁREA: Química
SUBÁREA: Físico-Química
ESPECIALIDADE: Química Teórica
RESUMO:

In order to unravel the photophysical and energy transfer processes of potential photosensitizers for photodynamic therapy, a theoretical study of pyranoflavylium was carried out through computer simulations. For this, the density functional theory was used to optimize the molecular geometry of the ground and excited states, obtain electronic absorption spectra and electronic transitions. Different density functionals were used and a comparative evaluation was carried out to examine the performance of these methods both in gaseous phase and in acetonitrile and isopropanol. The photophysical properties were systematically analyzed and provided evidence that the molecules studied have enough energy to generate reactive oxygen species. Furthermore, it was found that the dihedral angles between the central part of the molecule and the torsion-free rings directly influence the properties of the studied electronic states. The luminescence properties were also calculated and compared with experimental data in order to assess the accuracy of the methods employed. These results will support the studies to elucidate non-radiative processes, necessary to verify the applicability of these molecules in photodynamic therapy.

MEMBROS DA BANCA:
Presidente - Interno ao Programa - 1544394 - PAULA HOMEM DE MELLO
Membro Titular - Examinador(a) Interno ao Programa - 1544403 - MAURICIO DOMINGUES COUTINHO NETO
Membro Titular - Examinador(a) Externo à Instituição - LUIS GUSTAVO DIAS - USP
Membro Suplente - Examinador(a) Interno ao Programa - 149.405.258-05 - KATHIA MARIA HONORIO - USP
Membro Suplente - Examinador(a) Externo à Instituição - FERNANDA BETTANIN - USP