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

Journal Article · Sun Dec 15 00:00:00 EST 2013 · Crystallography Reports

DOI:https://doi.org/10.1134/S1063774513080099· OSTI ID:22311402

Tokay, N. ^[1]; Alpaslan, G. ^[2]; Erdönmez, A. ^[3]

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1. Hacettepe University, Department of Chemistry, Faculty of Science (Turkey)
2. Giresun University, Department of Medical Services and Techniques, Vocational School of Health Services (Turkey)
3. Ondokuz Mayıs University, Department of Physics, Faculty of Science and Art (Turkey)

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.

• OSTI ID: 22311402
• Journal Information: Crystallography Reports, Vol. 58, Issue 7; Other Information: Copyright (c) 2013 Pleiades Publishing, Inc.; http://www.springer-ny.com; Country of input: International Atomic Energy Agency (IAEA); ISSN 1063-7745
• Country of Publication: United States
• Language: English

Related Subjects

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