Re-evaluating the Cu K pre-edge XAS transition in complexes with covalent metal-ligand interactions.

ABSTRACT: Three [Me₂NN]Cu(η²-L₂) complexes (Me₂NN = HC[C(Me)NAr]₂; L₂ = PhNO (2), (3), PhCH[double bond, length as m-dash]CH₂ (4); Ar = 2,6-Me₂-C₆H₃; Ar^F = 3,5-(CF₃)₂-C₆H₃) have been studied by Cu K-edge X-ray absorption spectroscopy, as well as single- and multi-reference computational methods (DFT, TD-DFT, CASSCF, MRCI, and OVB). The study was extended to a range of both known and theoretical compounds bearing 2p-element donors as a means of deriving a consistent view of how the pre-edge transition energy responds in systems with significant ground state covalency. The ground state electronic structures of many of

SUBMITTER: Tomson NC 

PROVIDER: S-EPMC5647745 | biostudies-literature | 2015 Apr

REPOSITORIES: biostudies-literature