Computational study of palladium-catalyzed reactions involving telurophene and selenophene

• Grant number: 16/25537-5
• Support Opportunities: Scholarships in Brazil - Scientific Initiation
• Effective date (Start): August 01, 2017
• Effective date (End): July 31, 2018
• Field of knowledge: Physical Sciences and Mathematics - Chemistry - Physical-Chemistry
• Principal Investigator: Ataualpa Albert Carmo Braga
• Grantee: Rafael Macedo de Vasconcelos Azevedo
• Host Institution: Instituto de Química (IQ). Universidade de São Paulo (USP). São Paulo , SP, Brazil

Abstract

The present project will study the mechanism of direct arylation involving selenophenes and telurophenes. The mechanism of reactions will be studied through of methods based in the Density Functional Theory (DFT). The mechanisms of this reactions will be study from three proposals frequently describes in the recent literature: Concerted Metalation-Deprotonation (CMD), Electrophilic aromatic substitution (SEAr) and Heck-Type mechanism. To each one of study mechanisms will be compared the activation energies to attack in ± and ² positions, where they will be evaluated if the theoretical model is able of reproduce selectivity obtained experimentally. (AU)