NMR and vibrational spectra of 2-methoxycarbonyl-7-methyl-1,3-thiazino[3,2- b][1,2,4]triazine-4,8-dione: a joint of experimental and DFT
Subject Areas : Journal of Physical & Theoretical ChemistryM. R. Zardoost 1 * , N. Nami 2 * , M. Azimi 3 *
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Keywords: Density functional theory, Infrared spectra, NMR,
Abstract :
The IR and NMR spectra were coupled with quantum chemical calculations in DFT approach usingthe hybrid B3LYP exchange-correlation functional to confirm the structure of 2-methoxycarbonyl-7-methyl-1,3-thiazino[3,2-b][1,2,4]triazine-4,8-dione 2d.