3-amino1-phenyl-2-buten-1-one (APBO) was synthesized by amination of benzoylacetone (BA) and its structure was studied by x-ray crystallographic method. The geometry of APBO was also optimized by means of density functional theory (DFT) calculations and the results were compared with the x-ray crystallographic data. The vibrational fundamentals predicted by harmonic, calculated at the B3LYP/6-311++G**, and anharmonic, calculated at the B3LYP/6-31G** level, display excellent agreement with the measured wavenumbers. The proposed assignments are further confirmed by noting the deuterium isotopic shifts of different bands and their predicted shifts by the same theoretical method. The calculated and theoretical results obtained for APBO were compared with those of 4-amino-3- penten-2-one (APO).

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