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

Abstract 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, 1 H and 13 C 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.