Synthesis, molecular structure, hirshfeld surface analysis, spectroscopic and computational studies (DFT) of 6,6'-((1E,1'E)-(1,2-phenylenebis(azanylylidene))bis(methanylylidene))bis(2-(tert-butyl)-4-methylphenol)

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Sen P., Kansız S., DEGE N.

Journal of the Turkish Chemical Society, Section A: Chemistry, vol.6, no.2, pp.189-200, 2019 (Scopus) identifier identifier

  • Publication Type: Article / Article
  • Volume: 6 Issue: 2
  • Publication Date: 2019
  • Doi Number: 10.18596/jotcsa.483143
  • Journal Name: Journal of the Turkish Chemical Society, Section A: Chemistry
  • Journal Indexes: Scopus, TR DİZİN (ULAKBİM)
  • Page Numbers: pp.189-200
  • Keywords: Crystal structure, DFT, FT-IR, Hirshfeld surface, HOMO-LUMO, MEP, NMR, Schiff base, Synthesis, Theoretical calculation
  • Ondokuz Mayıs University Affiliated: Yes


Schiff bases have been used in biological processes and as chelating agents for several decades. In this work, a Schiff base compound was obtained with the condensation of o-phenylenediamine and an aromatic aldehyde. The structures were confirmed by spectroscopic methods. The molecular structure of the compound was also confirmed using X-ray single-crystal data. And also we made the parameters calculate theoretically the DFT-B3LYP method. For C30H36N2O2 compound, HOMO-LUMO and MEP surface were composed by making use of C30H36N2O2. The theoretical results are in a good concurrence with the empirical values. To analyze interactions existing in crystal packing, 2D fingerprint plots and Hirshfeld surface analyses were performed, signifying that the contributions are H∙∙∙H (71.2%), H∙∙∙C/C∙∙∙H (18.7%) and C∙∙∙C (4.8%) contacts.