50717-66-3Relevant academic research and scientific papers
Synthesis, structural, spectral (FT-IR, 1H and 13C NMR and UV-Vis), NBO and first order hyperpolarizability analysis of N-(4-nitrophenyl)-2, 2-dibenzoylacetamide by density functional theory
Yal?in, ?erife Pinar,Ceylan, ümit,Sario?lu, Ahmet Oral,S?nmez, Mehmet,Aygün, Muhittin
, p. 400 - 407 (2015)
The title compound, C22H16N2O5, was synthesized and characterized by experimental techniques (FT-IR, 1H NMR, 13C 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. 1H and 13C 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.
