Unveiling the atomistic and electronic structure of NiII–NO adduct in a MOF-based catalyst by EPR spectroscopy and quantum chemical modelling

The nature of the chemical bonding between NO and open-shell NiII ions docked in a metal–organic framework is fully characterized by EPR spectroscopy and computational methods. High-frequency EPR experiments reveal the presence of unsaturated NiII ions displaying five-fold coordination. Upon NO adso...

Ausführliche Beschreibung

Bibliographische Detailangaben

Veröffentlicht in:	Physical chemistry chemical physics : PCCP 2023-06, Vol.25 (23), p.15702-15714
Hauptverfasser:	Thangavel, Kavipriya, Bruzzese, Paolo Cleto, Mendt, Matthias, Folli, Andrea, Knippen, Katharina, Volkmer, Dirk, Murphy, Damien M, Pöppl, Andreas
Format:	Artikel
Sprache:	eng
Schlagworte:	Chemical bonds Electronic structure Metal-organic frameworks Modelling Quantum chemistry Spectroscopy
Online-Zugang:	Volltext
Tags:	Tag hinzufügen Keine Tags, Fügen Sie den ersten Tag hinzu!