Abstract
A smooth and effective protocol was proven to produce 2-amino-4-(2-hydroxy-3-methoxy-phenyl)-6-oxo-4H-thiazolo [3,2-a] [1,3,5]triazine [2aTZ] via one pot ternary condensation of easily available mercaptoacetic acid, o-vanillin and dicyandiamide along with ammonium acetate (CH3COONH4) as a catalyst. The chemical structure of the compound and its thin-film [2aTZ](TF) were characterized by Fourier-Transform Infrared spectroscopy (FT-IR), Proton Nuclear Magnetic Resonance ((HNMR)-H-1), Carbon Nuclear Magnetic Resonance ((CNMR)-C-13), X-Ray Diffraction (XRD) and Scanning Electron Microscopy (SEM) analyses. The optimization of the molecular structure, vibrational spectra and optical properties have been accomplished depends on the density functional theory (DFT) utilizing DMol(3) and Cambridge Serial Total Energy Package (CASTEP) programs for [2aTZ] as the isolated molecule and crystal models. It's very well-referred to the molecule's structure and their contacts. They are equated with data calculated by means of various theoretical methodologies. [2aTZ](TF) is fabricated by spin coating (250 +/- 3 nm) and its optical properties (optical band gaps, E-g(Opt), absorption index, k, reflective index, n, dielectric constant, epsilon, and optical conductivity,sigma) are also investigated. The high accurateness of the new [2aTZ] along with its suitable optical bandgap provided us to construct a photodetector and demonstrating its potential in optoelectronic implementations.