Synthesis and characterization of tetradentate benzophenone derivative Schiff base and properties in different lyotropic media

Suhta A., MERAL F. S., Agar A., Sütay B., Lopez E. V. M., Coruh U.

MOLECULAR CRYSTALS AND LIQUID CRYSTALS, vol.768, no.2, pp.114-131, 2024 (SCI-Expanded) identifier identifier

  • Publication Type: Article / Article
  • Volume: 768 Issue: 2
  • Publication Date: 2024
  • Doi Number: 10.1080/15421406.2023.2243431
  • Journal Name: MOLECULAR CRYSTALS AND LIQUID CRYSTALS
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus, Academic Search Premier, Aerospace Database, Chemical Abstracts Core, Communication Abstracts, Compendex, INSPEC, Metadex, Civil Engineering Abstracts
  • Page Numbers: pp.114-131
  • Keywords: DFT calculations, NBO, Schiff base, spectra and structure, XRD
  • Ondokuz Mayıs University Affiliated: Yes

Abstract

A new Schiff base ligand of 6,6 & PRIME;-(1Z,1 & PRIME;Z)-(butane-1,4-diylbis(azanylyidene))bis (phenylmethanylylidene))bis(3-octyloxy) phenol) was synthesized and characterized using XRD and different spectroscopic analyses (FTIR, H-1 NMR, C-13 NMR, and UV-Vis.) DFT/B3LYP/6-31G(d,p) level of theory was applied successfully to the present compound. Theoretically calculated parameters of the synthesized compound were compared with the experimentally obtained results. The optimized structure has been investigated using the same level of theory for various studies, including frontier molecular orbital analysis, molecular electrostatic potential, chemical reactivity indexes, natural bond orbital analysis, electrostatic potential, and the electrophilicity-based charge transfer with DNA bases.