Electronic propensity of Cu(II) versus Cu(I) sites in zeolites to activate NO-Spin-and orbital-resolved Cu-NO electron transfer

Canadian Journal of Chemistry

Volumn 91, Issue 7, 2013, Pages 538-543

  Radoń, Mariusz ^a   Kozyra, Paweł ^a   Stȩpniewski, Adam ^b   Datka, Jerzy ^a   Broclawik, Ewa ^b  

^a JAGIELLONIAN UNIVERSITY   (Poland)

^b INSTITUTE OF CATALYSIS AND SURFACE CHEMISTRY   (Poland)

Author keywords

Charge transfer; Cu(I) and Cu(II) sites; Donation and backdonation; Natural orbitals for chemical valence; NO activation

Indexed keywords

ANTIBONDING ORBITAL; BACK-DONATION; CHEMICAL VALENCE; DENSITY FUNCTIONAL THEORIES (DFT); NO ACTIVATION; NON-INNOCENT LIGANDS; NONDYNAMICAL CORRELATION; STRETCHING FREQUENCY;

ACTIVATION ANALYSIS; CHARGE TRANSFER; CHEMICAL BONDS; COPPER; DENSITY FUNCTIONAL THEORY; ELECTRON TRANSITIONS; POSITIVE IONS; ZEOLITES;

IODINE;

EID: 84879357131     PISSN: 00084042     EISSN: None     Source Type: Journal    
DOI: 10.1139/cjc-2012-0536     Document Type: Article

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