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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


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)

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