A comprehensive account of spectral, Hartree Fock, and Density Functional Theory studies of 2-chlorobenzothiazole

• Corroboration of structure of 2CBT through comprehensive spectroscopic strategies.
• HF and DFT calculations to support structural findings of 2CBT.
• TDDFT approach undertaken to predict electronic properties.
• Electrostatic potential energy surfaces were analyzed.

Benzothiazole moiety is found to play an important role in medicinal chemistry with a wide range of pharmacological activities. Herein, a simple, benzothiazole derivative viz., 2-chlorobenzothiazole (2CBT) has been analyzed. The spectroscopic properties of the target compound were examined by FT-IR (4400–450 cm−1), FT-Raman (4000–50 cm−1), and NMR techniques. The 1H and 13C NMR spectra were recorded in DMSO. Theoretical calculations were performed by ab initio Hartree Fock and Density Functional Theory (DFT)/B3LYP method using varied basis sets combination. The scaled B3LYP/6-311++G(d,p) results precisely complements with the experimental findings. Electronic absorption spectra along with energy and oscillator strength were obtained by TDDFT method. Atomic charges have also been reported. Total density isosurface and total density mapped with electrostatic potential surface (MESP) has been shown.

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