Crystal structure, IR and NMR spectra of (E)-2‑methoxy-4-(2-morpholinovinyl)phenol molecule and its DFT calculations

Abstract

In this study; molecular structure, IR and NMR spectroscopic properties of (E)-2‑methoxy-4-(2-morpholinovinyl)phenol are investigated both experimentally and theoretically for the first time. The structural characterization of the compound was carried out by X-ray diffraction technique. The bond lengths, bond angles and dihedral angles of the compound were optimized using DFT with the B3LYP 6–311G(dp) base set. Using the optimized results, the infrared vibration frequencies and intensities of the compound as well as the 1H and 13C chemical shift values in the NMR spectrum were calculated with the B3LYP 6–311G(dp) basis set. In addition, the potential energy distributions (PED) of the structure were calculated to determine some characteristic vibrational frequencies of the compound. It is found that the theoretically calculated data support the experimental results. As a result, there is a good agreement between the experimentally determined structural parameters, vibrational frequencies, chemical shifts and theoretically calculated data of the compound.