Low-dimensional compounds containing cyanido groups. XXVIII. Crystal structure, spectroscopic and magnetic properties of two copper(II) tetracyanidoplatinate complexes with 1,2-diaminopropane

0448322 - FZÚ 2016 RIV US eng J - Článek v odborném periodiku
Vavra, M. - Potočňák, I. - Dušek, Michal - Čižmár, E. - Ozerov, M. - Zvyagin, S.A.
Low-dimensional compounds containing cyanido groups. XXVIII. Crystal structure, spectroscopic and magnetic properties of two copper(II) tetracyanidoplatinate complexes with 1,2-diaminopropane.
Journal of Solid State Chemistry. Roč. 225, May (2015), s. 202-208. ISSN 0022-4596. E-ISSN 1095-726X
Institucionální podpora: RVO:68378271
Klíčová slova: spectroscopic studies * magnetic properties * crystal structure * [Pt(CN) ]2- anion * 1,2-diaminopropane
Kód oboru RIV: BM - Fyzika pevných látek a magnetismus
Impakt faktor: 2.265, rok: 2015

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.
Trvalý link: http://hdl.handle.net/11104/0250060