Quantum-chemical, spectroscopic and X-ray diffraction studies of (E)-2-[(2-Bromophenyl)iminomethyl]-4-trifluoromethoxyphenol

TANAK H., Alaman Ağar A., Buyukgungor O.

SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, cilt.87, ss.15-24, 2012 (SCI-Expanded) identifier identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 87
  • Basım Tarihi: 2012
  • Doi Numarası: 10.1016/j.saa.2011.10.055
  • Dergi Adı: SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Sayfa Sayıları: ss.15-24
  • Anahtar Kelimeler: Density functional theory, Electronic absorption spectra, Hartree-Fock, Molecular electrostatic potential, Schiff base, DENSITY-FUNCTIONAL THEORY, NONLINEAR-OPTICAL PROPERTIES, SCHIFF-BASE LIGANDS, AB-INITIO, HARTREE-FOCK, SOLID-STATE, BROMOBENZENE DERIVATIVES, ELECTROSTATIC POTENTIALS, EQUILIBRIUM GEOMETRIES, ELECTRONIC-PROPERTIES
  • Ondokuz Mayıs Üniversitesi Adresli: Evet

Özet

The Schiff base compound (E)-2-[(2-Bromophenyl)iminomethyl]-4-trifluoromethoxyphenol has been synthesised and characterised by IR, UV-vis, and X-ray single-crystal determination. The molecular geometry from X-ray determination of the title compound in the ground state has been compared using the Hartree-Fock (HF) and density functional theory (DFT) with the 6-311++G(d,p) basis set. The calculated results show that the DFT and HF can well reproduce the structure of the title compound. Using the TD-DFT and TD-HF methods, electronic absorption spectra of the title compound have been predicted and good agreement with the TO-OFT method and the experimental determination was found. The predicted nonlinear optical properties of the title compound are much greater than those of urea. In addition, DFT calculations of the title compound, molecular electrostatic potential (MEP), natural bond orbital (NBO), and thermodynamic properties were performed at B3LYP/6-311++G(d,p) level of theory. (C) 2011 Elsevier B.V. All rights reserved.