Electronic structure of N,N'-ethylene-bis(1,1,1-trifluoropentane-2,4-dioneiminato)-copper(II) (Cu-TFAC), from soft X-ray spectroscopies and density functional theory calculations.

The element and orbital-specific electronic structure of thin films of the organic material N,N'-ethylene-bis(1,1,1-trifluoropentane-2,4-dioneiminato)-copper(II) (designated as Cu-TFAC) has been studied using a combination of synchrotron radiation-excited resonant X-ray emission spectroscopy, X-ray photoelectron spectroscopy, X-ray absorption spectroscopy and density functional theory calculations. Furthermore, resonant X-ray emission at the carbon K-edge was used to measure the density of states for individual C sites in the molecule.

Tris(t-butyl)terpyridine-copper(ii) complexes and ligand field effects.

A series of [Cu(L(3)')(NCS)(L/X)](+/0) complexes (L(3)' = 4,4',4''-tri-tert-butyl-2,2':6',2''-terpyridine; L = CH(3)OH; X = NCS, [NCAuCN]) has been prepared and characterized with X-ray crystallography, UV-vis and IR spectroscopies, and DFT calculations. The structure of starting material [Cu(L(3)')(NO(3))(2)], , was determined as well as the structures of the five-coordinate copper isothiocyanate complexes [Cu(L(3)')(NCS)(MeOH)](PF(6)), , [Cu(L(3)')(NCAuCN)(NCS)], , and two pseudo-polymorphs of bis-isothiocyanate [Cu(L(3)')(NCS)(2)], 3a and 3b.CH(3)CN.