Synthesis, Spectroscopy, X-Ray Crystallography, and DFT Calculations of (E)-4 Imino]methyl}phenyl Benzenesulfonate

Abstract

The title molecule is prepared by the Schiff base reaction. The structural properties of the compound are described using FTIR, H-1 and C-13 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, H-1 and C-13 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.