کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
1409257 1501794 2012 8 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
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
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی آلی
پیش نمایش صفحه اول مقاله
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
چکیده انگلیسی

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.


► The synthesis of a novel chalcone is reported.
► The geometrical analysis shows a good correlation with the analyzed references.
► The NMR analysis shows a good correlation for 1H and 13C in theoretical vs experimental spectra.
► The experimental and theoretical IR spectra show consistent values.
► DFT-B3LYP/6-311++G(d,p) method showed good correlation with the experimental spectral data.

ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure - Volume 1020, 8 August 2012, Pages 88–95
نویسندگان
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