Details

Autor(en) / Beteiligte

• Thangavel, Kavipriya
• Bruzzese, Paolo Cleto
• Mendt, Matthias
• Folli, Andrea
• Knippen, Katharina
• Volkmer, Dirk
• Murphy, Damien M
• Pöppl, Andreas

Titel

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

Ist Teil von

• Physical chemistry chemical physics : PCCP, 2023-06, Vol.25 (23), p.15702-15714

Ort / Verlag

England

Erscheinungsjahr

2023

Link zum Volltext

Quelle

Alma/SFX Local Collection

Beschreibungen/Notizen

• The nature of the chemical bonding between NO and open-shell Ni 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 Ni ions displaying five-fold coordination. Upon NO adsorption, in conjunction with advanced EPR methodologies and DFT/CASSCF modelling, the covalency of the metal-NO and metal-framework bonds is directly quantified. This enables unravelling the complex electronic structure of Ni -NO species and retrieving their microscopic structure.