Micro-Raman, Mid-IR, Far-IR and DFT studies on 2-[4-(4-Fluorobenzamido)phenyl]benzothiazole

• BSN-006 is an important compound in drug industry.
• Structure was analyzed by means of DFT/(B3LYP) functional with 6-311++G(d,p) set.
• Far, Mid-infrared and micro-Raman spectroscopic investigations were performed.
• Experimental results are in consistent with the theoretical calculations.
• Hydrogen bonds were also discussed after potential energy scan calculations.

Molecular structure of 2-[4-(4-Fluorobenzamido)phenyl]benzothiazole was determined by quantum chemical calculations. MidIR and FarIR spectra were recorded at room temperature, with 4 cm−1 resolution in the 4000–400 cm−1 and 700–30 cm−1 regions, respectively for the first time. Raman spectrum was recorded in the 4000–100 cm−1 range. Optimized molecular structure and vibrational wavenumbers of the compound in its ground state have been calculated by using Density Functional Theory using B3LYP functional with 6-311++G(d,p) basis set. Vibrational wavenumbers were seen to be in good agreement with the experimental IR data. Furthermore, assignments of each vibrational mode were interpreted in terms of potential energy distributions in detail.

Optimized geometric structure of BSN-006.Figure optionsDownload as PowerPoint slide