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Synthesis, crystal structure, physico-chemical characterization and theoretical study of a new Pb(II) complex [C10H22N2]3·PbCl5·3Cl·3H2O

AuthorsFeddaoui, I.; Abdelbaky, Mohammed S. M.; García-Granda, Santiago ; Essalah, K.; Ben Nasr, C.; Mrad, M. L.
KeywordsX-ray diffraction
DFT calculations
Photoluminescence study
Hirshfeld surface
Thermal analysis
Issue Date2019
CitationJournal of Molecular Structure 1185: 259-267 (2019)
AbstractA novel hybrid material, [C10H22N2]3·PbCl5·3Cl·3H2O, has been synthesized and its structure was determined by single-crystal X-ray diffraction. In the atomic arrangement, the different entities are held together through NH⋯Cl, OH⋯Cl and OH⋯O hydrogen bonds to form a three-dimensional network. Intermolecular interactions were investigated by Hirshfeld surfaces. The powder XRD data confirms the phase purity of the crystalline sample. The resulting IR spectrum calculated by the DFT/B3LYP/LanL2DZ method, is similar to the experimental spectrum allowing a good correlation between the experimental and theoretical wavenumbers. The optical properties in the UV–visible region have been explored by the UV–visible absorption. The photoluminescence (PL) spectroscopy, which was investigated at room temperature, exhibited one emission at 426 nm. Thermal analysis discloses a phase transition at 435 K and the decomposition of the sample starts from 554 K.
Publisher version (URL)https://doi.org/10.1016/j.molstruc.2019.02.111
Identifiersdoi: 10.1016/j.molstruc.2019.02.111
issn: 0022-2860
Appears in Collections:(CINN) Artículos
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