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DFT study on ring-chain isomerism of semicarbazones
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1  N. D. Zelinsky Institute of Organic Chemistry, Russian Academy of Sciences, 47 Leninsky Ave., 119991 Moscow, Russian Federation
Academic Editor: Julio A. Seijas


The conversion of semicarbazones to 1,2,4-triazolidin-3-ones and vice versa (ring-chain isomerism) was studied by the DFT B3LYP/6-311++G(d,p) method. The thermodynamic and kinetic characteristics of this reaction were calculated and discussed.

Keywords: semicarbazones; 1,2,4-triazolidin-3-ones; ring-chain isomerism; DFT calculations