Synthesis, characterization, crystal structure, and DFT study
of 4-bromo-2-(4,6-dichloro-phenylimino)-phenol
- Received: July, 3, 2018
- Revised: July, 4, 2018
- Accepted for publication: September, 11, 2018
- DOI 10.26902/JSC_id39188
- Views: 149
1 Golestan Rheumatology Research Center, Golestan University of Medical Science, Gorgan, Iran
2 Young Researchers and Elite Club, Gorgan Branch, Islamic Azad University, Gorgan, Iran
3 Department of Chemistry, Faculty of Science, Golestan University, Gorgan, Iran
4 Young Researchers and Elite Club, Maragheh Branch, Islamic Azad University, Maragheh, Iran
5 Institute of Physics, Academy of Sciences of the Czech Republic, Prague, Czech Republic
The experimental crystal structure of a Schiff base compound 4-bromo-2-(4,6-dichloro-phenylimino)-phenol 1 is determined by single crystal X-ray diffraction and also characterized by FT-IR and 1H NMR
spectroscopy. The electronic structure in the gas phase is studied by density
functional theory (DFT) calculations.The theoretical results have good
agreement with the data obtained from the crystallographic analysis. In
addition, theoretical configurations which refer to the title compound are relaxed
and studied in terms of the combined analysis of HOMO-LUMO energy gap, total
density of states (DOS), partial density of state (PDOS), overlap population
density of state (OPDOS), molecular electrostatic potential (MEP), NMR spectra,
and harmonic vibrational frequencies.
Keywords: Schiff base, single crystal, DFT calculation, electronic structure, NMR
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Импакт-фактор 2023 1.2 |
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Срок опубликования 4 мес |
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