Exploring Light-Driven Reactions and Mechanisms via Illuminated NMR, Data Science, and Quantum Mechanics

• Grant number: 24/14714-0
• Support Opportunities: Research Grants - Young Investigators Grants
• Start date: August 01, 2025
• End date: July 31, 2030
• Field of knowledge: Physical Sciences and Mathematics - Chemistry - Organic Chemistry
• Principal Investigator: Renan Vidal Viesser
• Grantee: Renan Vidal Viesser
• Host Institution: Centro de Ciências Exatas e de Tecnologia (CCET). Universidade Federal de São Carlos (UFSCAR). São Carlos , SP, Brazil
• Associated researchers: Alexander Golovanov ; Judy Wu ; Marco Antonio Barbosa Ferreira

Abstract

Understanding how light induces chemical transformations at the molecular level is key to developing photochemical reactions that underlie the design of novel compounds and materials. In this Young Investigator project, we propose to investigate molecular reactivity concepts that enable the structural, magnetic, and mechanistic understanding of light-driven processes. Aim 1 explores the chemical space and molecular features responsible for generating hyperpolarized NMR signals. Aim 2 investigates the mechanism of photocleavage involved in the formation of radical pairs in electron donor-acceptor complexes. Aim 3 tests a new molecular design strategy for photoresponsive multiply hydrogen bonding motifs. A combination of data science, machine learning, NMR experiments, and computational quantum chemistry techniques are incorporated to the proposed activities. The proposed project will establish a new research field in computational photochemistry and photo-NMR in the Department of Chemistry at the Federal University of São Carlos, and contribute to expanding the scope of chemical research currently carried out in São Paulo state. (AU)