The synthesis, molecular structure, FT-IR and XRD spectroscopic investigation of 4-[(2-{[(2-furylmethyl)imino]methyl}-4-methoxyphenoxy)methyl]benzonitrile: A comparative DFT study

Abstract

4-[(2-{[(2-Furylmethyl)imino]methyl}-4-methoxyphenoxy)methyl]benzonitrile, a novel Schiff base compound, was prepared for the first time and its structural and vibrational properties were studied both experimentally and theoretically using FT-IR and XRD spectroscopic methods. FT-IR spectrum was recorded in the region of 4000-400 cm(-1). The optimized geometric structures concerning to the minimum on the potential energy surface was investigated by Becke-3-Lee-Yang-Parr (B3LYP) hybrid density functional theory method together with 6-31(d) basis set. Vibrational wavenumbers were calculated using B3LYP/6-31G(d) level of theory. Comparison between the experimental and theoretical results indicates that density functional B3LYP method is able to provide satisfactory results for predicting vibrational wavenumbers and structural parameters of the prepared Schiff base compound. Furthermore, reliable vibrational assignments were made on the basis of total energy distribution (TED) calculated with scaled quantum mechanical (SQM) method