Optical response of the Cu2S2 diamond core in Cu2II(NGuaS)2Cl2
Matthias Witte, Benjamin Grimm-Lebsanft, Arne Goos, Stephan Binder, Michael Rübhausen, Martin Bernard, Adam Neuba, Serge Gorelsky, Uwe Gerstmann, Gerald Henkel, Wolf Gero Schmidt and Sonja Herres-Pawlis
Version of Record online: 30 JUN 2016 | DOI: 10.1002/jcc.24439
The structural CuA model complex (NGuaS)2Cl2 is analyzed using density functional theory. We discuss the molecular orbitals and their relation to other CuA model complexes. Another focus is set on the optical response in UV/Vis spectroscopy and Raman excitations. For comparison, resonant Raman spectra are determined for two excitation wavelengths and analyzed. The experimental spectra are in good agreement with the theoretical predictions and reveal striking similarities with other CuA model complexes.