Add time:07/16/2019         Source:sciencedirect.com

The compound benzyl N-(1,3-benzothiazol-2-yl)-N-benzylcarbamate was synthesized from 2-aminobenzothiazole and characterized by FT-IR, NMR, UV–Vis, X-ray diffraction and quantum chemical calculations. The compound crystallizes in the monoclinic, space group P21, with unit cell parameters of a = 11.5904(18) Å, b = 5.5213(7) Å, c = 15.251(2) Å, β = 112.217(16)°, V = 903.5(2) Å3 and Z = 2. The weak intermolecular CH⋯O and CH⋯π hydrogen bonds stabilized the crystal structure. Hydrogen bonding patterns were investigated in proposed compound on the behalf of X-ray analysis and its assignment with recognized terminological notations. The optimized geometrical parameters, harmonic vibrational frequencies, electrostatic potential surface and Milliken charges were calculated using hybrid Density Functional Theory (DFT/B3LYP) method with 6-31 + G(d,p) basis set. 1H and 13C NMR chemical shifts were also calculated at the same level of theory. The TD-DFT calculations have been performed to explore the electronic absorption spectra. Our computed data are in good agreement with the experimental values.

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