Modeling Chemical Reactions with Quantum Mechanics
Track: Manufacturing and Analytical Characterization – Chemical
Rapid Fire: New Opportunities in Modeling, Controls, and Analytics (CE)
Presenting Author: Luís Sobral - Fellow Scientist, R&D
Quantum mechanics concepts to study chemical reactions are presented first. Afterwards, three relevant case studies developed for modeling the synthesis of active pharmaceutical substances are depicted. Two cases describe mechanistic rationales to understand the formation of major impurities, one on the synthesis of an intermediate of Umeclidinium Bromide, in a nucleophilic substitution reaction, and the other on the synthesis of a Minocycline intermediate, in a hydrogenation reaction catalyzed by a rhodium catalyst. A third case is presented on how to select the best base among several to run a transesterification reaction on the synthesis of Tiotropium Bromide precursor.