One-pot synthesis, FT-IR, NMR and density functional method (B3LYP) studies on 2-(cyclohexylamino)-2-oxo-1-(pyridin-2-yl)ethyl benzoate

2-(Cyclohexylamino)-2-oxo-1-(pyridin-2-yl)ethyl benzoate has been synthesized and characterized by elemental analysis, FT-IR, 1H NMR and 13C NMR. Geometrical structures, vibrational frequencies, 1H and 13C chemical shift values, molecular electrostatic potential maps and several thermodynamic parameters of title compound in the ground state have been calculated by using the density functional method with 6-31G(d) basis set. The IR spectrum of title compound was interpreted in terms of potential energy distribution (PED) analysis and NMR chemical shifts were also simulated using the GaussView program. Comparison of the theoretical vibrational spectra, 1H and 13C NMR chemical shifts of title compound showed a good agreement with the experimental data.

Graphical abstractIn the present study, the title compound has been synthesized via the one-pot and convenient reaction of picolinaldehyde, benzoic acid and isocyanocyclohexane.Figure optionsDownload full-size imageDownload as PowerPoint slideHighlights► The chemical structures of title compound were studied by elemental analysis, FT-IR and NMR. ► The molecular geometry, vibrational wavenumber and NMR were calculated by B3LYP level. ► Theoretically 1H and 13C NMR spectrum were simulated with GaussView software.