Synthesis, experimental and theoretical investigation of molecular structure, IR, Raman spectra and 1H NMR analyses of 4,4′-dihydroxydiphenyl ether and 4,4′-oxybis(1-methoxybenzene)

4,4′-Dihydroxydiphenyl ether and 4,4′-oxybis(1-methoxybenzene) are synthesized. Experimental and theoretical studies on molecular structure, infrared spectra (IR), Raman spectra and nuclear magnetic resonance (1H NMR) chemical shifts of the two synthesized compounds have been worked out. All the theoretical results, which are obtained with B3LYP/6-311G(d,p) method by using the Gaussian 09 program, have been applied to simulate molecular structure, infrared, Raman and NMR spectra of the compounds. The compared results reveal that the calculated geometric parameters match well with experimental values; the scaled theoretical vibrational frequencies are in good accordance with observed spectra; and computational chemical shifts are consistent with the experimental values in most part, except for some minor deviations. These great coincidences prove that the computational method B3LYP/6-311G(d,p) can be used to predict the properties of other similar materials where it is difficult to arrive at experimental results.

► Theoretical geometrical parameters match with the X-ray analysis data.
► Calculated IR and Raman spectra may reproduce the experimental results.
► Description of the largest vibrational contributed to the normal modes are given.
► Calculated 1H NMR chemical shifts mainly agree with the experimental values.
► Theoretical B3LYP/6-311G(d,p) calculations are valid for the structural-similar compounds.