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

Yu. V. Suvorova, V. V. Dunaeva, and M. K. Islyaikin^@

Ivanovo State University of Chemistry and Technology, Research Institute of Macroheterocycles, IRLoN, 153000 Ivanovo, Russia

^@Corresponding author E-mail: islyaikin@isuct.ru

DOI: 10.6060/mhc224061i
Macroheterocycles 2021 14(4) 348-354

Dedicated to the memory of Prof. Geliy Vasilievich Ponomarev

The work presents 2-amino-5-methyl-1,3,4-thiadiazole formation simulation by DFT/B3LYP/6-31G(d,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.

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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

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