Studiul DFT al mecanismului reacției de condensare a 3 piridincarboxaldehidei cu acidul p-aminobenzoic

Abstract

Quanto-chemical calculations represent a theoretical means of studying the mechanisms of chemical reactions, which allow the determination of a wide spectrum of molecular properties for the studied systems. In this work, the condensation mechanisms of 3-pyridinecarboxaldehyde (L1) and 4-aminobenzoic acid (L2) were elaborated and theoretically investigated. The main goal was to obtain a more efficient reaction path, in the case of directed synthesis of the Schiff base (3-(pyridin-4-ylmethyleneamino)-benzoic acid), known in the specialized literature as a compound with biologically active properties. As a result of theoretical investigations As a result of the theoretical investigations, the mechanism of the condensation reaction was elaborated and the influence of the solvent on the double proton transfer was shown in reducing the activation energy of the reaction by 22.34 kcal/mol in the gas phase and 20.83 kcal/mol in the solvent at the 1st stage and in the II step with 9.73 kcal/mol vacuum and 6.96 kcal/mol in solvent.