Estudo teórico do mecanismo da reação de hidroformilação de derivados do (-)-isopulegol catalisada por Rh(i)

Abstract

The hydroformylation reaction is widely used in various processes of synthesis of alcohols and aldehydes. Steric and electronic aspects of the reaction of hydroformylation of (-)-isopulegol catalyzed by rhodium complex (I) determine its diastereoselectivity. Control of this selectivity has been studied using different protecting groups: methoxymethyl ether, benzyl and tert-butyldimethylsilyl. The optimization of the systems, as well as the transition states were characterized in DFT/B3LYP level using the set of basis functions 6-31G * for C, H, O and P atoms, and for the Rh atom was used for the pseudopotential LANL2DZ . The whole computational procedure was performed at the Laboratório de Química Teórica e Estrutural de Anápolis using the softwares HyperChem® and Gaussian®. The results allowed to describe the stereochemistry determining step of the reaction, and to judge the possible structures of the catalyst, the development of the reaction front different protecting groups.