The Influence of Different Ligands on the Electronic Structure of the Fe(HMTI)(CN)2 Photosensitizer: A Computational Approach

• Grant number: 23/18324-9
• Support Opportunities: Scholarships in Brazil - Scientific Initiation
• Start date: March 01, 2024
• End date: December 31, 2024
• Field of knowledge: Physical Sciences and Mathematics - Chemistry - Physical-Chemistry
• Principal Investigator: Ana Paula de Lima Batista
• Grantee: Fernanda Milanez Brugnari
• Host Institution: Centro de Ciências Exatas e de Tecnologia (CCET). Universidade Federal de São Carlos (UFSCAR). São Carlos , SP, Brazil

Abstract

Using photosensitizers to harness light as a reactant in various transformations, such as photocatalysis, is a way to make processes more sustainable when compared to fossil fuels. However, a wide range of photosensitizers comprise 4d or 5d metal complexes, which tends to increase the cost of industrial procedures. A more sustainable approach involves replacing these systems with iron complexes. In this context, computational quantum chemistry calculations will be employed to obtain structural and electronic information of complexes based on Fe(HMTI)(R)2 with R= -CN-, -NCHCH3, -NO2-, -NCPh, and -Cl-. This complex is the first tetragonal Fe (II) described as a potential photosensitizer with a lifetime of nanoseconds. This type of study provides information at a molecular level that can further be used to design new photosensitizers.