Identification of structural and spectral properties of synthesized 3-(p-isopropylphenyl)-5-(o,m,p-nitrophenyl)-1-phenylformazans: A combined experimental and DFT study


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Toy M., Tanak H., ŞENÖZ H.

DYES AND PIGMENTS, cilt.113, ss.510-521, 2015 (SCI İndekslerine Giren Dergi) identifier identifier

  • Cilt numarası: 113
  • Basım Tarihi: 2015
  • Doi Numarası: 10.1016/j.dyepig.2014.09.024
  • Dergi Adı: DYES AND PIGMENTS
  • Sayfa Sayıları: ss.510-521

Özet

The fomazan compounds 3-(p-isopropylphenyl)-5-(o,m,p-nitrophenyl)-5-phenylformazans (1-3) have been synthesized and characterized by FTIR, UV Vis and H-1 NMR spectroscopic techniques and elemental analysis. Quantum chemical calculations of the molecular structures, vibrational frequencies, gauge including atomic orbital H-1 chemical shift values were carried out using the density functional B3LYP method with the 6-311 + G(d,p) basis set. The TD-DFT calculations were carried out using the B3LYP, CAM-B3LYP and PBE1PBE functionals with the 6-311 + G(d,p) basis set to determine the maximum absorbtion wavelength of the UV Vis spectra for (1-3). The non-linear optical properties are addressed theoretically. Besides, OFT calculations of the molecular electrostatic potential, the natural bond orbital and thermodynamic properties of (1-3) were carried out at the B3LYP/6-311 + G(d,p) level of theory. (C) 2014 Elsevier Ltd. All rights reserved.