Structural, spectral, experimental, and theoretical investigations of (E)-4-fluoro-N′-(pyridin-2-ylmethylene)benzohydrazide monohydrate

Latha N., Barathi D., Uthaya Kumar M., Vinitha G., Mani R., ATAÇ A., ...Daha Fazla

Research on Chemical Intermediates, cilt.47, sa.6, ss.2469-2486, 2021 (SCI-Expanded) identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 47 Sayı: 6
  • Basım Tarihi: 2021
  • Doi Numarası: 10.1007/s11164-021-04418-6
  • Dergi Adı: Research on Chemical Intermediates
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus, Academic Search Premier, Chemical Abstracts Core, Chimica, Compendex, Environment Index
  • Sayfa Sayıları: ss.2469-2486
  • Anahtar Kelimeler: DFT, FPMBH, FTIR, Hirshfeld surface analysis, NMR, Z-scan
  • Manisa Celal Bayar Üniversitesi Adresli: Evet

Özet

The structural and nonlinear optical properties of the Schiff base material, (E)-4-fluoro-N′-(pyridin-2-ylmethylene)benzohydrazide monohydrate (FPMBH) were studied. The experimental investigations were performed using Fourier transform infrared (FTIR), ultraviolet (UV) and nuclear magnetic resonance (NMR) spectral techniques. The computational analyses were made by DFT method. A comparison between experimental and theoretical predictions was made and interpreted. The maximum absorption wavelength was found by both experimental and theoretical analyses. The Hirshfeld surface analysis was performed to understand the various molecular interactions. Highest occupied and lowest unoccupied molecular orbitals (HOMO–LUMO) analysis was performed for the title molecule to know about the possible charge transfer taking place within the molecule. Reactivity features were also determined by molecular electrostatic potential (MEP) analysis. The third-order nonlinear optical studies were done by z-scan experiment, and the results were discussed.