Cruz Ortiz, Andrés FelipeSánchez López, AlbertoGarcía Ríos, AlejandroCuenú Cabezas, FernandoRozo Correa, Ciro Eduardo2019-12-172019-12-172015-06-05http://hdl.handle.net/11634/20419(E)-1-(2-aminophenyl)-3-(pyridine-4-yl)prop-2-en-1-one (or simply 2-aminochalcone) was synthetized and characterized by elemental analysis, FT-IR, NMR, MS and XRD. Molecular geometry optimization, vibrational harmonic frequencies, 1H and 13C NMR chemical shifts were calculated by ab initio (HF and MP2) and density functional theory (DFT) methods, with B3LYP and B3PW91 functionals, using GAUSSIAN 09 program package without any constraint on the geometry. With VEDA software vibrational frequencies were assigned in terms of the potential energy distribution. A detailed interpretation of the FT-IR, NMR and XRD, experimental and calculated, is reported. The HOMO and LUMO energy gap that reflects the chemical activity of the molecule were also studied by DFT and above basis set. All theoretical results correspond to a great extent to experimental ones.application/pdfAtribución-NoComercial-CompartirIgual 2.5 Colombiahttp://creativecommons.org/licenses/by-nc-sa/2.5/co/Ab initioDFTFT-IRNMRAminochalconehttps://doi.org/10.1016/j.molstruc.2015.06.009Generación de Nuevo Conocimiento: Artículos publicados en revistas especializadas - Electrónicos