Molecular structure, spectroscopic, and density functional theory studies of o-Dianisidine

EVECEN M., TANAK H., DEGE N., KARA M., Doğan O. E., Ağar E.

MOLECULAR CRYSTALS AND LIQUID CRYSTALS, cilt.648, sa.1, ss.183-201, 2017 (SCI-Expanded) identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 648 Sayı: 1
  • Basım Tarihi: 2017
  • Doi Numarası: 10.1080/15421406.2016.1275300
  • Dergi Adı: MOLECULAR CRYSTALS AND LIQUID CRYSTALS
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Sayfa Sayıları: ss.183-201
  • Anahtar Kelimeler: o-Dianisidine, density functional theory, FT-IR, UV-Vis, TD-DFT, NORMAL-COORDINATE ANALYSIS, QUANTUM-CHEMICAL CALCULATIONS, FT-IR, VIBRATIONAL-SPECTRA, SUBSTITUTED BENZENES, ELECTRONIC-STRUCTURE, LUMO ANALYSIS, FORCE-FIELDS, HOMO-LUMO, RAMAN
  • Ondokuz Mayıs Üniversitesi Adresli: Evet

Özet

o-Dianisidine has been characterized by the FT-IR, UV-Vis, and X-ray single-crystal determination. The compound crystallizes in the orthorhombic space group Pbca with a = 7.2593 (4) angstrom, b = 21.3485 (10) angstrom, c = 16.5835 (11) angstrom and Z = 8. Density functional theory has been used in the computation of the molecular geometry and harmonic vibrational wavenumbers. The calculated molecular geometry parameters have been compared with X-ray data. UV-Vis spectra of the compound have been predicted using the time-dependent density functional theory and good agreement between the calculated and experiment is determined. Besides, molecular electrostatic potential, frontier orbital analysis, and nonlinear optical properties were performed by using density functional theory calculations.