Der Pharma Chemica
Journal for Medicinal Chemistry, Pharmaceutical Chemistry and Computational Chemistry


Theoretical Studies of 4-[(6-ethoxy benzothiazol-2-yl) diazenyl] Phenyl 2-(2, 3-dihydro-1H-inden-2-yl) Acetate

Author(s): Mahesh Bhat, Belagali SL

The title compound C26H23N3O3S was synthesized by Steglich esterification of 4-[(6-ethoxy benzothiazol-2-yl) diazenyl] phenol with Indan-2-ylacetic acid. Density functional theory at the B3LYP/TZ2P level was employed to calculate structural properties like, UVVisible, FT-IR, HOMO-LUMO, Band gap energy and Hirshfeld surface. The Theoretical results of UV-Visible and FT-IR spectra were compared with the experimental results. Hirshfeld surface analysis was carried out for displaying the all intermolecular interactions by quantifying them in 2D finger print plot within the crystal and study confirms the important role of π→π stacking interactions.

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