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Inne
Structural diversity of crystalline copper(II) / L–arginine compounds by bromide as ligand and/or counterions– X–ray, spectroscopic, and theoretical studies
Autorzy
Rok wydania
2026
Czasopismo
Journal of Molecular Structure
Numer woluminu
1374
Strony
146784/1-146784/12
DOI
10.1016/j.molstruc.2026.146784
Kolekcja
Język
Angielski
Typ publikacji
Artykuł
Two novel copper(II) l–argininato coordination compounds: trans–[Cu(l–Arg)₂(H₂O)₂]Br₂·2H₂O (1) and [Cu(l–Arg)(phen)Br]Br·1.5H₂O (2) (where l–Arg = l–arginine and phen = 1,10–phenanthroline) were synthetized and comprehensively investigated to clarify the impact of the bromide, acting as two counterions in 1 and as both a caunterion and a ligand in 2, on the self–organization and molecular and electronic structures. Data on the crystal, molecular and electronic structures of compounds 1 and 2 were obtained via X–ray diffraction. These results formed the basis for the subsequent theoretical characterization of intramolecular interactions via electron density distribution in metal–ligand bonds using the atoms in molecules (AIM) method, and characterization of intermolecular interactions via Hirshfeld surface analysis (HAS). Additionally, the charge on copper(II) ions modified by electron transfer from ligands was determined using the natural bond orbitals (NBO). Furthermore, the following spectroscopic techniques were applied to establish correlations between molecular and electronic structures: FT–IR, Raman, NIR–VIS–UV, X– and Q–band EPR, and fluorescence.
Słowa kluczowe
Copper(II) complexes, l–arginine, Bromide ions, X–ray crystal structure, spectroscopy
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Pełny tekst licencji: https://creativecommons.org/licenses/by/3.0/pl/legalcode
Adres publiczny
http://dx.doi.org/10.1016/j.molstruc.2026.146784
Strona internetowa wydawcy
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