title: Magnetic and optical properties of Cu(II)-bis(oxamato) complexes: combined quantum chemical density functional theory and vibrational spectroscopy studies.
abstract: Vibrational spectroscopies are shown to be highly sensitive to the structural modifications of paramagnetic mono- and trinuclear Cu(II)-bis(oxamato) complexes. The vibrational bands are assigned using density functional theory (DFT) calculations. Moreover, Raman spectroscopy investigations for different temperatures of thin films show that the onset of superexchange interactions at low temperatures does not involve a modification of the structural parameters. The influence of packing effects, however, on the magnetic properties is significant, as demonstrated by means of DFT using the broken symmetry approach.
authors.affiliation: Department of Physics, Chemnitz University of Technology, 09107 Chemnitz, Germany. bbj@hrz.tu-chemnitz.de
authors.forename: Björn
authors.initials: B
authors.lastname: Bräuer
authors.forename: Florian
authors.initials: F
authors.lastname: Weigend
authors.forename: Federico
authors.initials: F
authors.lastname: Totti
authors.forename: Dietrich R T
authors.initials: DR
authors.lastname: Zahn
authors.forename: Tobias
authors.initials: T
authors.lastname: Rüffer
authors.forename: Georgeta
authors.initials: G
authors.lastname: Salvan