کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
1407586 1501690 2017 9 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Synthesis, crystal structure, experimental and theoretical investigations of 3-(4-ethoxy-3-methoxyphenyl)-1-phenylprop-2-en-1-one
ترجمه فارسی عنوان
سنتز، ساختار بلوری، تحقیقات تجربی و نظری از 3-(4-ethoxy-3-methoxyphenyl)-1-phenylprop-2-en-1-one
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی آلی
چکیده انگلیسی


• Chalcones are attractive organic molecules with diverse applications.
• Synthesis of (E)-3-(4-ethoxy-3-methoxyphenyl)-1-phenylprop-2-en-1-one.
• Spectral characterization and theoretical calculations.
• B3LYP/6–311++G (d,p), HF/6–311++G (d,p) and M06/6–311++G (d,p).

A chalcone derivative namely, (E)-3-(4-ethoxy-3-methoxyphenyl)-1-phenylprop-2-en-1-one (1v) has been synthesized and characterized on the basis of its spectral data. The solid state self-assembly studies of 1v were carried out through single crystal X-ray technique to see the major non-covalent interactions responsible for molecular alignment in the solid state. Furthermore, the optimized molecular geometry, vibrational frequencies, 1H and 13C NMR chemical shift (in gas and in chloroform solvent) values and the molecular electrostatic potential (MEP) surface parameters of 1v were calculated using DFT/B3LYP/HF/M06 method with 6–311++G (d,p) basis set in ground state. All the theoretical calculations for 1v were found in good agreement with experimental data.

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ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure - Volume 1127, 5 January 2017, Pages 742–750
نویسندگان
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