Heteroleptic Cu(I) compounds containing substituted 2,2'-biquinoline ligands: A computational approach

• Grant number: 24/21701-1
• Support Opportunities: Scholarships in Brazil - Scientific Initiation
• Start date: March 01, 2025
• End date: February 28, 2026
• Field of knowledge: Physical Sciences and Mathematics - Chemistry - Physical-Chemistry
• Principal Investigator: Ana Paula de Lima Batista
• Grantee: Bruno Campana Severino
• 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

The use of photosensitizers to harness sunlight as a reactant in different transformations is an important step on the journey towards a more sustainable world. However, most photosensitizers are 4d or 5d metal complexes, which tends to make a wide range of processes more expensive, such as photocatalysis, for example. An alternative is to replace these systems with those based on Cu I complexes. In this context, quantum chemical calculations will be employed to obtain structural and electronic properties of Cu(N¿N)(NacNacMe) complexes - (N¿N) = 2,2'-biquinoline ligand and (NacNacMe) = ¿-diketiminate ligand with a methyl group (Me) - a potential photosensitizer recently described in the literature. This type of study provides detailed information at the molecular level that can be used in designing new photosensitizers.