Molecular structure, spectroscopic and density functional studies on 2-{[(5-nitrothiophen-2-yl)methylidene]amino}phenol

Tanak H., Semiz L., Kocak F., Alaman Ağar A., Özdemir N.

OPTIK, cilt.195, 2019 (SCI-Expanded) identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 195
  • Basım Tarihi: 2019
  • Doi Numarası: 10.1016/j.ijleo.2019.163144
  • Dergi Adı: OPTIK
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Anahtar Kelimeler: Schiff base, Electronic properties, Density functional theory, Vibrational spectroscopy, SCHIFF-BASE COMPLEXES, AB-INITIO, FT-IR, VIBRATIONAL-SPECTRA, CRYSTAL-STRUCTURE, DFT CALCULATIONS, EXPERIMENTAL XRD, LOCAL-DENSITY, MANGANESE(III), POTENTIALS
  • Ondokuz Mayıs Üniversitesi Adresli: Evet

Özet

The characterization of 2-{[(5-nitrothiophen-2-yl)methylidene]amino}phenol Schiff base was performed by FTIR and UV-vis spectroscopic techniques. Theoretical computations of the molecular structure and frequencies of vibrations were conducted with the density functional method (B3LYP) and basis set of 6-311 + + G(d,p). TD-DFT computations were performed with functionals of CAM-B3LYP and B3LYP along with basis set of 6-311 + + G(d,p) for the maximum absorption wavelength determinationin UV-vis spectra for the aforementioned molecule. First hyperpolarizability, total dipole moment and polarizability values of the compound have been computed. Furthermore, frontier orbitals, molecular electrostatic potential and natural bond orbitals were investigated with DFT computations.