Synthesis, experimental and theoretical study of the spectroscopic properties in (2E)-3-{3-methoxy-4-[(3-methylbut-2-en-1-yl)oxy]phenyl}-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one

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• 作者：J.C. Espinoza-Hicks ; L.M. Rodrí ; guez-Valdez ; G.V. Nevá ; rez-Moorilló ; n ; A. Camacho-Dá ; vila ; ^{acamach@uach.mx}
• 关键词：NMR ; Chalcone ; Molecular structure ; Vibrational analysis
• 刊名：Journal of Molecular Structure
• 出版年：2012
• 期刊代码：62_00222860
• 类别：ch
• 出版时间：8 August, 2012
• 卷：1020
• 期：Complete
• 页码：88-95
• 文件大小：662 K

摘要

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.