Synthesis, crystal structure, experimental and theoretical investigations of 3-(4-ethoxy-3-methoxyphenyl)-1-phenylprop-2-en-1-one

• 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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