Possible coordination modes of copper(II) atom in model silsesquioxanes complexes at various pH conditions: DFT study

Possible coordination modes of copper(II) atom in model silsesquioxanes complexes at various pH conditions: DFT study

[Display omitted] •4 conformers of POSS-1 model ligand were evaluated to check potential binding sites.•Coordination model of copper(II) cation depends on the pH of the solution.•Two oxygen and two nitrogen atoms are responsible for coordination at the pH > 7.•At the pH 

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Veröffentlicht in:Chemical physics letters 2021-09, Vol.778, p.138739, Article 138739
Hauptverfasser: Michalczyk, Mariusz, Piec, Kamila, Zierkiewicz, Wiktor, Ejfler, Jolanta, John, Łukasz
Format: Artikel
Sprache:eng
Schlagworte:
Coordination chemistry
Copper(II) complexes
DFT calculations
POSS
Silsesquioxanes
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Zusammenfassung:[Display omitted] •4 conformers of POSS-1 model ligand were evaluated to check potential binding sites.•Coordination model of copper(II) cation depends on the pH of the solution.•Two oxygen and two nitrogen atoms are responsible for coordination at the pH > 7.•At the pH 
ISSN:0009-2614
1873-4448
DOI:10.1016/j.cplett.2021.138739