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Crystal structure, spectroscopic and theoretical studies on two Schiff base compounds of 2,6-dichlorobenzylidene-2,4-dichloroaniline and 2,4-dichlorobenzylidene-2,4-dichloroaniline
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SYSNO ASEP 0448399 Document Type J - Journal Article R&D Document Type Journal Article Subsidiary J Článek ve WOS Title Crystal structure, spectroscopic and theoretical studies on two Schiff base compounds of 2,6-dichlorobenzylidene-2,4-dichloroaniline and 2,4-dichlorobenzylidene-2,4-dichloroaniline Author(s) Soltani, A. (IR)
Ghari, F. (IR)
Khalaji, A.D. (IR)
Lemeski, E.T. (IR)
Fejfarová, Karla (FZU-D)
Dušek, Michal (FZU-D) RID, ORCID, SAI
Shikhi, M. (IR)Source Title Spectrochimica Acta Part A-Molecular and Biomolecular Spectroscopy. - : Elsevier - ISSN 1386-1425
Roč. 139, Mar (2015), s. 271-278Number of pages 8 s. Language eng - English Country NL - Netherlands Keywords Schiff base ; single crystal structure analysis ; DFT ; Electronic properties Subject RIV BM - Solid Matter Physics ; Magnetism UT WOS 000350076700036 EID SCOPUS 84920383916 DOI 10.1016/j.saa.2014.10.099 Annotation The crystal structures of two Schiff base compounds, 2,6-dichlorobenzylidene-2,4-dichloroaniline (1) and 2,4-dichlorobenzylidene-2,4-dichloroaniline (2) have been determined from single-crystal X-ray diffraction and characterized by FT-IR and 1H NMR spectroscopy. The electronic structures of compounds 1 and 2 in the gas phase were computed by the density functional theory (DFT) method. The obtained theoretical results were supported by the crystallographic data. In addition, theoretical configurations of the title compounds were relaxed and studied in terms of the combined analysis of HOMO LUMO energy gap, total density of states (DOS), molecular electrostatic potential (MEP), NMR spectra and harmonic vibrational frequencies. Workplace Institute of Physics Contact Kristina Potocká, potocka@fzu.cz, Tel.: 220 318 579 Year of Publishing 2016
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