Add time:07/19/2019         Source:sciencedirect.com

We reported the synthesis of (2E)-3-{3-methoxy-4-[(3-methylbut-2-en-1-yl)oxy]phenyl}-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one. The molecular structure and spectroscopic properties of this compound were calculated using the density functional theory (DFT) method with the B3LYP hybrid functional in combination with Pople type 6-311++G(d,p) basis set. The geometry analysis shows that the calculated bond angles and bond distances have a satisfactory relation compared with experimental values. The NMR studies were realized using the GIAO Method, a satisfactory linear correlation was observed for 1H with r = 0.993 and 13C with r = 0.988, finding the highest value for 1H NMR spectrum. The analysis of IR spectra shows a good correlation with the theoretical spectrum. The results show that the DFT-B3LYP/6-311++G(d,p) can describe with a good correlation the spectroscopic properties of the chalcone analyzed.

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