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, vol.648, no.1, pp.183-201, 2017 (SCI-Expanded) identifier identifier

  • Publication Type: Article / Article
  • Volume: 648 Issue: 1
  • Publication Date: 2017
  • Doi Number: 10.1080/15421406.2016.1275300
  • Journal Name: MOLECULAR CRYSTALS AND LIQUID CRYSTALS
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Page Numbers: pp.183-201
  • Keywords: 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 University Affiliated: Yes

Abstract

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.