Investigating the New Schiff Base (E)-2-(((2-bromo-3-methylphenyl)imino)methyl)-4-methoxyphenol Using Synthesis, XRD, DFT, FTIR spectroscopy, Hirshfeld, NBO, Frontier Molecular Orbitals, MEP and Electrophilicity-based Charge Transfer Analysis

Suhta A., Cicek C., Çoruh U., Ağar E., Lopez E. M. V.

JOURNAL OF THE CHEMICAL SOCIETY OF PAKISTAN, cilt.45, sa.5, ss.439-452, 2023 (SCI-Expanded) identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 45 Sayı: 5
  • Basım Tarihi: 2023
  • Dergi Adı: JOURNAL OF THE CHEMICAL SOCIETY OF PAKISTAN
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus, Academic Search Premier, Analytical Abstracts, Chemical Abstracts Core
  • Sayfa Sayıları: ss.439-452
  • Ondokuz Mayıs Üniversitesi Adresli: Evet

Özet

In this research, the title compound was synthesized and characterized using spectroscopic analyses like FTIR and XRD. The compound's structure was optimized using Density Functional Theory (DFT) at B3LYP method with 6-311++G(d,p) basis set. The experimental parameters obtained by XRD were found to agree well with the theoretically calculated parameters. The title compound was studied using several methods, including FMOs, MEP, Hirshfeld surface analysis, 2D fingerprint global chemical reactivity descriptors.