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

Abstract

2-(Cyclohexylamino)-2-oxo-1-(pyridin-2-yl)ethyl benzoate has been synthesized and characterized by elemental analysis, FT-IR, (1)H NMR and (13)C NMR. Geometrical structures, vibrational frequencies, (1)H and (13)C 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, (1)H and (13)C NMR chemical shifts of title compound showed a good agreement with the experimental data.