Spectral studies of 2-pyrazoline derivatives: Structural elucidation through single crystal XRD and DFT calculations

•N-thiocarbamoyl pyrazoline derivatives have been synthesized.•Spectral studies and single crystal XRD have been carried out.•The XRD parameters and molecular modeling was carried out.

A series of biologically active N-thiocarbamoyl pyrazoline derivatives have been synthesized using anhydrous potassium carbonate as the catalyst. All the synthesized compounds were characterized by FT-IR, 1H NMR, 13C NMR spectral studies, LCMS, CHN Analysis and X-ray diffraction analysis (compound 7). In order to supplement the XRD parameters, molecular modelling was carried out by Gaussian 03W. From the optimized structure, the energy, dipolemoment and HOMO–LUMO energies of all the systems were calculated.

Graphical abstractBiologically active pyrazolines, synthesized and characterized by various spectroscopic techniques NMR, LCMS, CHN analysis, X-ray crystallographic and DFT calculations.Figure optionsDownload full-size imageDownload as PowerPoint slide