Investigation of the Molecular Structure of (E)-2-Bromo-6-[(4-bromo-2-methylphenylimino)methyl]-4-chlorophenol

KAŞTAŞ G., Kaştaş Ç. A., Ersanlı C., Kırca B. K.

Crystallography Reports, cilt.65, sa.3, ss.463-467, 2020 (SCI-Expanded, Scopus) identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 65 Sayı: 3
  • Basım Tarihi: 2020
  • Doi Numarası: 10.1134/s1063774520030153
  • Dergi Adı: Crystallography Reports
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus, Academic Search Premier, Chemical Abstracts Core, Compendex, INSPEC, zbMATH
  • Sayfa Sayıları: ss.463-467
  • Samsun Üniversitesi Adresli: Evet

Özet

Abstract: In this study, the molecular structure of (E)-2-bromo-6-[(4-bromo-2-methylphenylimino)methyl]-4-chlorophenol has been investigated using crystallographic (XRD), spectroscopic (UV-vis, NMR), and computational (DFT, HOMA) methods. The refinement parameters in XRD study supports the preference of phenol-imine form by the compound in solid state. The analysis of HOMA indices indicates that C1/C6 ring (tautomeric ring) deviates slightly from the aromaticity while the C8/C13 ring preserves its aromaticity in solid state. For the solvent-media dependence of the tautomerism, UV-vis and NMR spectra of the compound were investigated. It is found that the compound prefers only phenol-imine form in solvent media as in the case of solid state.