Ammonia-modified Co(ii) sites in zeolites: IR spectroscopy and spin-resolved charge transfer analysis of NO adsorption complexesElectronic supplementary information (ESI) available: Optimized geometries and the comparison of calculated charge and spin densities of [T1Co(NO)]+ and [T1Co(H2O)2(NO)]+ models; a full list of geometric parameters calculated for studied systems; comparison of relative energy calculated by various exchange-correlation functionals for the singlet (bS) and the triplet (bT

IR spectroscopic studies and quantum chemical modeling (aided by the analysis of charge transfer processes between co-adsorbed ammonia and the Co( ii )-NO adduct) evidence that donor ammonia molecules, ligated to extraframework Co 2+ centers in zeolites, vitally affect the strength of the N-O bond....

Ausführliche Beschreibung

Bibliographische Detailangaben

Hauptverfasser:	Góra-Marek, Kinga, St pniewski, Adam, Rado, Mariusz, Broclawik, Ewa
Format:	Artikel
Sprache:	eng
Online-Zugang:	Volltext
Tags:	Tag hinzufügen Keine Tags, Fügen Sie den ersten Tag hinzu!