SYNTHESIS, SPECTROSCOPY, X-RAY CRYSTALLOGRAPHY, AND DFT CALCULATIONS OF (<i>E</i>)-4-{[(2-HYDROXYPHENYL) IMINO]METHYL}PHENYL BENZENESULFONATE


Özdemir N., DAYAN O.

JOURNAL OF STRUCTURAL CHEMISTRY, vol.61, no.10, pp.1575-1584, 2020 (SCI-Expanded) identifier identifier

  • Publication Type: Article / Article
  • Volume: 61 Issue: 10
  • Publication Date: 2020
  • Doi Number: 10.1134/s0022476620100091
  • Journal Name: JOURNAL OF STRUCTURAL CHEMISTRY
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus, Academic Search Premier, Chemical Abstracts Core, INSPEC
  • Page Numbers: pp.1575-1584
  • Çanakkale Onsekiz Mart University Affiliated: Yes

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.