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DFT study on ring-chain isomerism of semicarbazones
Published:
15 November 2023
by MDPI
in The 27th International Electronic Conference on Synthetic Organic Chemistry
session Computational Chemistry
Abstract:
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
