Precursors for the Synthesis of Macroheterocyclic Compounds. Modeling of the Mechanism for Formation of 2-Amino-5-methyl-1,3,4-thiadiazole by Quantum Chemistry Methods

Abstract

The work presents 2-amino-5-methyl-1,3,4-thiadiazole formation simulation by p), DFT/ B3LYP/6-311+G( 2d2p), MP2/6-311+G(2d2p) methods. It was established that the 2-amino-5-methyl-1,3,4-thiadiazole formation is a complicate multi-stage process that occurs through a number of elementary chemical transformations, the activation barriers of which were estimated.