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

محورهای موضوعی : Journal of Physical & Theoretical Chemistry

M. R. Zardoost ¹ , N. Nami ² , M. Azimi ³

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تاریخ دریافت : 1394/02/15 تاریخ پذیرش : 1394/02/15 تاریخ انتشار : 1394/02/15

کلید واژه: Density functional theory, Infrared spectra, NMR,

چکیده مقاله :

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.