Spectral and Quantum-Chemical Study of Acid-Catalyzed Heterocyclization of S -(2-Chloroprop-2-EN-1-YL)Isothiuronium Chloride with Acetylacetone

The reactions of S-(2-chloroprop-2-en-1-yl)isothiuronium chloride with acetylacetone in acetic acid were studied by the methods of quantum chemistry, as well as by UV and IR spectroscopy. The solvent effects on the thermodynamic and kinetic characteristics of 2-[(2-chloroprop-2-en-1-yl)sulfanyl]4,6-dimethylpyrimidine formation were studied within the framework of DFT with the B3LYP method.