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Synthesis, spectroscopy, X-ray crystallography, and DFT calculations of (E)-4-{[(2-hydroxyphenyl)imino]methyl}phenyl benzenesulfonate

The title molecule is prepared by the Schiff base reaction. The structural properties of the compound are described using FTIR, 1H and 13C NMR, and absorption spectroscopies and single-crystal X-ray diffraction. Some quantum chemical calculations of the compound (molecular structure, vibrational wavenumbers and gauge including atomic orbital, 1H and 13C NMR chemical shifts) are executed using the density functional theory method at the B3LYP/6-311++G(d,p) level of theory. Additionally, electronic spectra of the compound are computed using the time-dependent density functional theory (TDDFT) method under the above conditions. A comparison of the experimental and theoretical findings reveals that a good correlation between them is acquired.