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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 Druh ASEP J - Článek v odborném periodiku Zařazení RIV J - Článek v odborném periodiku Poddruh J Článek ve WOS Název Low-dimensional compounds containing cyanido groups. XXVIII. Crystal structure, spectroscopic and magnetic properties of two copper(II) tetracyanidoplatinate complexes with 1,2-diaminopropane Tvůrce(i) Vavra, M. (SK)
Potočňák, I. (SK)
Dušek, Michal (FZU-D) RID, ORCID, SAI
Čižmár, E. (SK)
Ozerov, M. (DE)
Zvyagin, S.A. (DE)Zdroj.dok. Journal of Solid State Chemistry. - : Elsevier - ISSN 0022-4596
Roč. 225, May (2015), s. 202-208Poč.str. 7 s. Jazyk dok. eng - angličtina Země vyd. US - Spojené státy americké Klíč. slova spectroscopic studies ; magnetic properties ; crystal structure ; [Pt(CN) ]2- anion ; 1,2-diaminopropane Vědní obor RIV BM - Fyzika pevných látek a magnetismus Institucionální podpora FZU-D - RVO:68378271 UT WOS 000352828000030 EID SCOPUS 84921357707 DOI 10.1016/j.jssc.2014.12.019 Anotace 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. Pracoviště Fyzikální ústav Kontakt Kristina Potocká, potocka@fzu.cz, Tel.: 220 318 579 Rok sběru 2016
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