Structure and spectroscopy of first row transition metal complexes: a computacional approach

• Grant number: 22/12043-5
• Support Opportunities: Regular Research Grants
• Start date: April 01, 2023
• End date: March 31, 2025
• Field of knowledge: Physical Sciences and Mathematics - Chemistry - Physical-Chemistry
• Principal Investigator: Ana Paula de Lima Batista
• Grantee: Ana Paula de Lima Batista
• Host Institution: Centro de Ciências Exatas e de Tecnologia (CCET). Universidade Federal de São Carlos (UFSCAR). São Carlos , SP, Brazil
• Associated researchers: Antonio Gustavo Sampaio de Oliveira Filho

Abstract

Using photosensitizers to employ light as a reactant for applications in photocatalysis, photodegradation, and photovoltaic devices is a way to make these processes more sustainable. However, most photosensitizers are complexes of 4d or 5d metals, less abundant, and more expensive. An alternative is to replace these metals with more abundant ones, such as first-row transition metals.Computational chemistry calculations, especially multiconfigurational methods, are powerful tools that can be used for a detailed description of the electronic structure of these systems, both in the ground and excited electronic states. Understanding the electronic structure of these systems and unveiling the correlation between structure and activity, in turn, allow improvements in the performance of existing photosensitizers and the structuring of new ones.We aim to propose a reliable protocol based on robust multiconfigurational methods capable of contributing to a better understanding of how the structural changes in the studied metallic complexes affect their spectroscopic properties. Moreover, we intend to address the experimental data already collected. With this understanding in hand, new 3d metal complexes can be identified as potential photosensitizers, and improvements can be proposed to those already in use. (AU)

Scientific publications

(5)

(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)

PAIVA, ROBERT; AZNAR, MARGARITA; WRONA, MAGDALENA; BATISTA, ANA PAULA DE LIMA; NERIN, CRISTINA; CRUZ, SANDRA A.. Biobased Polymer Recycling: A Comprehensive Dive into the Recycling Process of PLA and Its Decontamination Efficacy. ACS APPLIED POLYMER MATERIALS, v. 6, n. 19, p. 10-pg., 2024-09-26. (21/08224-1, 22/12043-5)

PAIVA, ROBERT; BONATTI, SOPHIA H. F.; ESTREMERA, CARLOS; WRONA, MAGDALENA; RAMOS, VANIA MARTINS; BATISTA, ANA PAULA DE LIMA; STAFFA, LUCAS H.; NERIN, CRISTINA; CRUZ, SANDRA A.. How Carbodiimide Modulates Oligomer Migration and Molar Mass in Recycled Poly(lactic acid): A Study Using UPLC-QTOF-MS^E. ACS APPLIED POLYMER MATERIALS, v. 6, n. 24, p. 12-pg., 2024-12-05. (22/12043-5, 21/08224-1)

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)

GERMANO, LUCAS D.; DE ANGELIS, LEONARDO D.; BATISTA, ANA P. DE LIMA; DE OLIVEIRA-FILHO, ANTONIO G. SAMPAIO; DE TORRESI, SUSANA I. CORDOBA. Plasmon enhanced oxygen evolution reaction on Au decorated Ni(OH)₂ nanostructures: The role of alkaline cations solvation. APPLIED CATALYSIS B-ENVIRONMENTAL, v. 363, p. 11-pg., 2024-11-13. (18/22845-6, 20/15230-5, 21/00675-4, 22/12043-5, 21/08007-0, 21/12793-1)

BATISTA, ANA PAULA DE LIMA; PAVAN, JAMILE ROCHA; RIBEIRO, MARCOS ANTONIO; NIKOLAOU, SOFIA. Unveiling the electronic and molecular structure of a trinuclear ruthenium cluster containing one nitrosyl ligand. Journal of Molecular Structure, v. 1308, p. 10-pg., 2024-03-29. (22/03478-8, 18/18060-3, 22/12043-5, 21/00675-4)