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.

dosulepin and doxepin are tricyclic antidepressants. the molecular geometries, harmonic vibrational frequencies, quantum chemical parameters and thermodynamic properties of dosulepin and doxepin were calculated by generalized gradient approximation methods developed by perdew and wang (gga-pw91) and becke-lee-yang-parr (gga-blyp) in the gas phase and solution media. the local reactivity of thes...