Crystal structure and spectroscopic characterization of (E)-2-(((4-bromo-2-(trifluoromethoxy)phenyl)imino)methyl)-4-nitrophenol: A combined experimental and computational study

Tamer O., DEGE N., Demirtas G., AVCI D., ATALAY Y., Macit M., ...Daha Fazla

JOURNAL OF MOLECULAR STRUCTURE, cilt.1063, ss.295-306, 2014 (SCI-Expanded) identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 1063
  • Basım Tarihi: 2014
  • Doi Numarası: 10.1016/j.molstruc.2014.01.079
  • Dergi Adı: JOURNAL OF MOLECULAR STRUCTURE
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Sayfa Sayıları: ss.295-306
  • Anahtar Kelimeler: (E)-2-(((4-bromo-2-(trifluoromethoxy)phenyl)imino)methyl)-4-nitrophenol, Crystal structure, Vibrational spectroscopy, DFT calculations, NLO and NBO analysis, AB-INITIO, MOLECULAR-STRUCTURE, SCHIFF-BASES, FT-RAMAN, DFT, IR, ORBITALS, SPECTRA
  • Ondokuz Mayıs Üniversitesi Adresli: Evet

Özet

A novel compound crystallizes in the triclinic space group P-1 with a = 7.674(4) angstrom, b = 12.584(6) angstrom, c = 15.921(6) angstrom, alpha = 89.62(4)degrees, beta = 84.34(4)degrees, gamma = 73.77(4)degrees and Z=4. This compound contains Schiff base and rings of molecule has (E) configuration with respect to the central C=N double bond. The crystal structure has the intramolecular O-H center dot center dot center dot N and the intermolecular C-H center dot center dot center dot O hydrogen bonds. Molecular modeling of the title compound was done by using density functional theories (DFT). Detailed vibrational assignments have been made on the basis of potential energy distribution (PED). Additionally, chemical shift assignments, investigations of thermodynamical parameters and plotting of molecular electrostatic potential surfaces have been performed with the help of DFT method. In order to understand the electronic transitions of the title compound, time dependent DFT (TD-DFT) calculations were performed in gas phase. The dipole moment, linear polarizabilities, anisotropy and first hyperpolarizabilities values have been also computed using the same method. (C) 2014 Elsevier B.V. All rights reserved.