Synthesis, structural, spectral (FT-IR, H-1 and C-13 NMR and UV-Vis), NBO and first order hyperpolarizability analysis of N-(4-nitrophenyl)-2, 2-dibenzoylacetamide by density functional theory

Aygun, Muhittin/0000-0001-9670-9062; Aygun, Muhittin/0000-0001-9670-9062; ceylan, umit/0000-0003-2888-2378WOS: 000360870100049The title compound, C22H16N2O5, was synthesized and characterized by experimental techniques (FT-IR, H-1 NMR, C-13 NMR, UV-Vis and X-Ray single crystal determination) and theoretical calculations. The molecular geometry, vibrational frequencies, molecular electrostatic potential (MEP), thermodynamic properties, the dipole moments, HOMO-LUMO energy has been calculated by using the Density Functional Theory (DFT) method with 6-311G(d,p) and 6-311++G(d,p) basis sets. H-1 and C-13 NMR chemical shifts show good agreement with experimental values. According to calculated results, the 6-311G(d,p) and 6-311++G(d,p) basis sets have showed similar results. The optimized geometry can well reproduce the crystal structure parameters. (C) 2015 Elsevier B.V. All rights reserved.Presidency of Scientific Research Projects of University GaziantepGaziantep University [FEF.10.08]This study was funded from Presidency of Scientific Research Projects of University Gaziantep (FEF.10.08). The authors thank Harran University Chemistry Department and Central Laboratory for IR and NMR, respectively; Dokuz Eylul University for XRD measurement of the title compound