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

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{sub 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.
Authors:
 [1] ;  [2] ;  [3] ;  [4]
  1. Gazi University, Department of Chemistry, Faculty of Education (Turkey)
  2. Hacettepe University, Department of Chemistry, Faculty of Science (Turkey)
  3. Giresun University, Department of Medical Services and Techniques, Vocational School of Health Services (Turkey)
  4. Ondokuz Mayıs University, Department of Physics, Faculty of Science and Art (Turkey)
Publication Date:
OSTI Identifier:
22311402
Resource Type:
Journal Article
Resource Relation:
Journal Name: Crystallography Reports; Journal Volume: 58; Journal Issue: 7; Other Information: Copyright (c) 2013 Pleiades Publishing, Inc.; http://www.springer-ny.com; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; BROMINE COMPOUNDS; COMPARATIVE EVALUATIONS; DENSITY FUNCTIONAL METHOD; HYDRAZONES; MONOCRYSTALS; ORTHORHOMBIC LATTICES; PEAKS; PHENYLENE RADICALS; SPECTRA; SPECTROSCOPY; STRUCTURAL CHEMICAL ANALYSIS; X-RAY DIFFRACTION