Experimental and theoretical studies on the structure and spectroscopic properties of (E)-1-(2-aminophenyl)-3-(pyridine-4-yl) prop-2-en-1-one
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Abstract
(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.
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