Ammonia-modified Co(ii) sites in zeolites: spin and electron density redistribution through the CoII-NO bond

Electronic factors essential for the bonding of a non-innocent NO ligand to ammonia-modified Co2+ sites in cobalt-exchanged zeolites are examined for small cluster models using DFT and advanced correlated wave function calculations. The analysis of charge transfer processes between the NO ligand and...

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Veröffentlicht in:	Physical chemistry chemical physics : PCCP 2016-01, Vol.18 (5), p.3716-3729
Hauptverfasser:	Stepniewski, Adam, Radon, Mariusz, Gora-Marek, Kinga, Broclawik, Ewa
Format:	Artikel
Sprache:	eng
Schlagworte:	Bonding Cobalt Electron transfer Electronics Ligands Mathematical models Orbitals Wave functions
Online-Zugang:	Volltext
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