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

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Abstract

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) Å, 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.

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Authors and Affiliations

  1. Department of Chemistry, Faculty of Education, Gazi University, 06500, Teknikokullar-Ankara, Turkey

    H. Tezcan

  2. Department of Chemistry, Faculty of Science, Hacettepe University, 06532, Beytepe-Ankara, Turkey

    N. Tokay

  3. Department of Medical Services and Techniques, Vocational School of Health Services, Giresun University, 28200, Giresun, Turkey

    G. Alpaslan

  4. Department of Physics, Faculty of Science and Art, Ondokuz Mayıs University, 55139, Kurupelit-Samsun, Turkey

    A. Erdönmez

Authors
  1. H. Tezcan
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  2. N. Tokay
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  3. G. Alpaslan
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  4. A. Erdönmez
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Correspondence to H. Tezcan.

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Tezcan, H., Tokay, N., Alpaslan, G. et al. X-ray diffraction, spectroscopic and DFT studies of 1-(4-bromophenyl)-3,5-diphenylformazan. Crystallogr. Rep. 58, 1107–1112 (2013). https://doi.org/10.1134/S1063774513080099

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  • DOI: https://doi.org/10.1134/S1063774513080099

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