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Some chalcones are biologically active, and among these activities we can mention the following characteristics: cytotoxicity, antimicrobial, antiinflammatory and antimalarial. Sofalcone, for example, was approved for clinical trials of anti-Helicobacter pylori (H. pylori activity)6. An essential aspect of chalcone studies is understanding their reaction mechanisms; the kinetic study of this reaction is very important for the elucidation of the step-by-step synthesis of these molecules. Although there are several experimental works that estimated the kinetic rate constant1,2,5,7 and proposed mechanisms1,2 for this reaction, there are few theoretical studies4 in this reaction. In this paper, we reported an understanding of the effect of the different substituents on these reactions and an estimative of the kinetic rate constant. It was characterized by the main reactive channels of the studied reactions. Then, we predicted if the condensation is viable, if it is energetically favorable, and what more stable compound among the studied.

A Theoretical Kinetic and Thermodynamics Study about the Effect of Substituents in the Synthesis of Chalcones