title: 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.
authors.affiliation: Department of Chemistry, Tabriz Branch, Islamic Azad University, Tabriz, Iran. e fereyduni@yahoo.com
authors.forename: E
authors.initials: E
authors.lastname: Fereyduni
authors.forename: E
authors.initials: E
authors.lastname: Vessally
authors.forename: E
authors.initials: E
authors.lastname: Yaaghubi
authors.forename: N
authors.initials: N
authors.lastname: Sundaraganesan
mesh_terms: D001565:Benzoates / Q000138:chemical synthesis* / Q000737:chemistry*; D002626:Chemistry, Pharmaceutical / Q000379:methods; D018360:Crystallography, X-Ray; D009682:Magnetic Resonance Spectroscopy; D008954:Models, Biological; D008958:Models, Molecular; D008968:Molecular Conformation; D015394:Molecular Structure; D011725:Pyridines / Q000138:chemical synthesis* / Q000737:chemistry*; D017550:Spectroscopy, Fourier Transform Infrared; D055672:Static Electricity; D013237:Stereoisomerism; D013816:Thermodynamics; D014732:Vibration
chemical_list: D001565:Benzoates; D011725:Pyridines