Computacional Design of First-Row Transition Metal Complexes Based Photosensitizers.

• Grant number: 24/01971-4
• Support Opportunities: Scholarships in Brazil - Doctorate
• Start date: June 01, 2024
• End date: March 31, 2028
• Field of knowledge: Physical Sciences and Mathematics - Chemistry - Physical-Chemistry
• Principal Investigator: Ana Paula de Lima Batista
• Grantee: Vania Martins Ramos
• Host Institution: Centro de Ciências Exatas e de Tecnologia (CCET). Universidade Federal de São Carlos (UFSCAR). São Carlos , SP, Brazil
• Associated research grant: 21/00675-4 - Tying up materials for electrochemical energy storage and catalysis, AP.TEM

Abstract

There is an increasing demand for an energy transition towards clean and renewable energy sources, such as solar energy. However, as sunlight is not directly employed as a reactant in technological applications, its capture and conversion can be achieved using photosensitizers. The most studied and used photosensitizers are the ones built from transition metals from the second and third transition series, even though the elevated cost and low abundance of those metals limit the usage of such systems.Computational chemistry is an essential tool for the detailed study of the geometry and electronic structure elucidation of metallic complexes in both ground and excited states, allowing fine-tuning of their properties that can lead to improvement of their practical usability as photosensitizers. This project aims to employ computational methods to study the electronic and spectroscopic properties of complexes based on the metals Mn, Fe, and Cu from the first transition series as an abundant and low-cost alternative to the currently employed photosensitizers.

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)

MARTINS RAMOS, VANIA; CAMPANA SEVERINO, BRUNO; MILANEZ BRUGNARI, FERNANDA; CONCEICAO, LIVIA DE LIMA; ROCHA, AMANDA SANTOS; BATISTA, ANA PAULA DE LIMA. Assessing and applying DFT approaches for geometries and UV-Vis absorption spectra of tetragonal iron(II) complexes. THEORETICAL CHEMISTRY ACCOUNTS, v. 143, n. 11, p. 12-pg., 2024-11-01. (24/01971-4, 23/18324-9, 22/12043-5, 21/00675-4)