Banca de QUALIFICAÇÃO: RAISSA LOHANNA GOMES QUINTINO CORREA

Uma banca de QUALIFICAÇÃO de DOUTORADO foi cadastrada pelo programa.
STUDENT : RAISSA LOHANNA GOMES QUINTINO CORREA
DATE: 08/12/2022
TIME: 15:00
LOCAL: https://meet.google.com/pns-tfpi-eww
TITLE:

Diving into the optoelectronic properties of Cu(II) and Zn(II) curcumin complexes: a DFT and wavefunction benchmark

PAGES: 20
BIG AREA: Ciências Exatas e da Terra
AREA: Química
SUBÁREA: Físico-Química
SPECIALTY: Química Teórica
SUMMARY:

Curcumin is a popular food additive worldwide, whose medicinal properties have been known since ancient times. Recently, the literature has highlighted several biological properties, but besides the health-related usages, its natural yellowish color may also be useful for light-harvesting applications. This work intends to fulfill a current gap in research in this area regarding curcumin and its metallic complexes’ photophysical description. We did simulations with curcumin and two of its derivatives: curcumin-Copper (II) and curcumin-Zinc (II) and performed a benchmark between DFT and wavefunction methods. Different conditions as solvation and redox, were tested to identify their impact on excited state properties. We found that, depending on the occurrence of charge transfer or not between the ligand and the metals, a different functional may be more suitable from a DFT point of view. Intra-ligand transitions dominate the absorption spectra of the complexes. Solvation and chelation have small, isolated impacts on the curcumin absorption, but along with redox conditions, they may cause drastic changes: the cationic Copper changed its coordination geometry under redox conditions, which altered the spectrum. Although not suitable for charge transfer processes, B3LYP stands as the best functional for an overall description of the compounds. For LMCT contributions, M06-L showed the best results, while for MLCT no functional reached a reasonable result. 

BANKING MEMBERS:
Presidente - Interno ao Programa - 1544394 - PAULA HOMEM DE MELLO
Membro Titular - Examinador(a) Interno ao Programa - 312.257.708-90 - YURI ALEXANDRE AOTO - NENHUMA
Membro Titular - Examinador(a) Externo à Instituição - LUIS GUSTAVO DIAS - USP
Membro Suplente - Examinador(a) Interno ao Programa - 1544403 - MAURICIO DOMINGUES COUTINHO NETO