Computational Study of Palladium(II) Catalyzed C-H Bond Activation/Cleavage Annulation of N-Methoxy Amides and Arynes

• Grant number: 22/16623-6
• Support Opportunities: Scholarships in Brazil - Scientific Initiation
• Start date: February 01, 2023
• End date: December 31, 2023
• Field of knowledge: Physical Sciences and Mathematics - Chemistry - Physical-Chemistry
• Principal Investigator: Ataualpa Albert Carmo Braga
• Grantee: Erick Henrique de Souza Alves
• Host Institution: Instituto de Química (IQ). Universidade de São Paulo (USP). São Paulo , SP, Brazil

Abstract

C-H functionalization reactions have received much attention from specialized authors in the last times, with a growing number of publications in the area. Countless products can be conceived with the propitious conditions and catalysts, usually with a higher atom economy, compared with other techniques. Combined with experimental research, computational studies provide a deeper understanding of this reaction method, focusing on mechanisms insights. On that basis, this work aims to study, through computational chemistry methods, the C-H Bond Activation/annulation reaction mechanisms of nmethoxy amides and arynes catalyzed by the palladium(II) complex. From the results, it is expected to be collected more information about the system in question, with mechanistic insights and other system specifities, and to be able to suggest modifications that enlarge the reaction scope and enhance its selectivity and yield.