Quantum Chemistry and Excited State Dynamics of Mn(I) Photosensitizer

• Grant number: 25/19455-5
• Support Opportunities: Scholarships abroad - Research Internship - Doctorate
• Start date: March 01, 2026
• End date: February 28, 2027
• Field of knowledge: Physical Sciences and Mathematics - Chemistry - Physical-Chemistry
• Principal Investigator: Ana Paula de Lima Batista
• Grantee: Vania Martins Ramos
• Supervisor: Leticia Gonzalez Herrero
• Host Institution: Centro de Ciências Exatas e de Tecnologia (CCET). Universidade Federal de São Carlos (UFSCAR). São Carlos , SP, Brazil
• Institution abroad: University of Vienna, Austria
• Associated to the scholarship: 24/01971-4 - Computacional Design of First-Row Transition Metal Complexes Based Photosensitizers., BP.DR

Abstract

The development of efficient and sustainable molecular photosensitizers is crucial for advancing solar energy conversion, photocatalysis, and CO2 reduction. While complexes of noble metals such as ruthenium and iridium dominate the field, their high cost and scarcity motivate the search for alternatives based on earth-abundant elements. In this context, manganese(I) complexes have emerged as promising candidates, offering attractive photophysical properties and reduced environmental impact. This study will employ quantum chemistry to obtain ground- and excited-state properties of the [Mn(HMTI)(CN)2]- complex, where HMTI is a macrocyclic tetraimine ligand. Futher, the SHARC molecular dynamics program suite will be adopted to study the excited-state dynamics of this system. The results will provide mechanistic insight into the photophysics of this family of manganese-based photosensitizers and guidelines for the rational design of new first-row transition-metal chromophores. This research will be conducted at the González Research Group (University of Vienna), an internationally recognized leader in nonadiabatic dynamics, offering advanced expertise and computational infrastructure essential for achieving the project goals. (AU)