X-ray diffraction, spectroscopic and DFT studies of 1-(4-bromophenyl)-3,5-diphenylformazan

Tezcan H., Tokay N. , Alpaslan G., Erdonmez A.

CRYSTALLOGRAPHY REPORTS, cilt.58, sa.7, ss.1107-1112, 2013 (SCI İndekslerine Giren Dergi) identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 58 Konu: 7
  • Basım Tarihi: 2013
  • Doi Numarası: 10.1134/s1063774513080099
  • Sayfa Sayıları: ss.1107-1112


The crystal structure of 1-(4-bromophenyl)-3,5-diphenylformazan was determined by X-ray single crystal diffraction technique. The crystals are orthorhombic, a = 23.0788(9), b = 7.9606(3), c = 18.6340(12) , Z = 8, sp. gr. Pbca, R (1) = 0.074. The structure was also examined using the density-functional theory. Its structure stability, and frontier molecular orbital components were discussed and the results were compared with X-ray and spectral results. The maximum absorbtion peaks of the UV-vis spectrum of the compound have been calculated using the time-dependent density-functional theory. It was found a good agreement between the calculated and experimental maximum absorption wavelength.