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Low-dimensional compounds containing cyanido groups. XXVIII. Crystal structure, spectroscopic and magnetic properties of two copper(II) tetracyanidoplatinate complexes with 1,2-diaminopropane
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SYSNO ASEP 0448322 Document Type J - Journal Article R&D Document Type Journal Article Subsidiary J Článek ve WOS Title Low-dimensional compounds containing cyanido groups. XXVIII. Crystal structure, spectroscopic and magnetic properties of two copper(II) tetracyanidoplatinate complexes with 1,2-diaminopropane Author(s) Vavra, M. (SK)
Potočňák, I. (SK)
Dušek, Michal (FZU-D) RID, ORCID, SAI
Čižmár, E. (SK)
Ozerov, M. (DE)
Zvyagin, S.A. (DE)Source Title Journal of Solid State Chemistry. - : Elsevier - ISSN 0022-4596
Roč. 225, May (2015), s. 202-208Number of pages 7 s. Language eng - English Country US - United States Keywords spectroscopic studies ; magnetic properties ; crystal structure ; [Pt(CN) ]2- anion ; 1,2-diaminopropane Subject RIV BM - Solid Matter Physics ; Magnetism Institutional support FZU-D - RVO:68378271 UT WOS 000352828000030 EID SCOPUS 84921357707 DOI 10.1016/j.jssc.2014.12.019 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–LUM O 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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