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.
Magnetic and Optical Properties of Cu(II)-Bis(oxamato) Complexes: Combined Quantum Chemical Density Functional Theory and Vibrational Spectroscopy Studies / B. BRAUER; F. WEIGEND; F. TOTTI; D.R.T. ZAHN; T. RUFFER; G. SALVAN. - In: JOURNAL OF PHYSICAL CHEMISTRY. B, CONDENSED MATTER, MATERIALS, SURFACES, INTERFACES & BIOPHYSICAL. - ISSN 1520-6106. - STAMPA. - 112:(2008), pp. 5585-5593. [10.1021/jp711506t]
Magnetic and Optical Properties of Cu(II)-Bis(oxamato) Complexes: Combined Quantum Chemical Density Functional Theory and Vibrational Spectroscopy Studies
TOTTI, FEDERICO;
2008
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.File | Dimensione | Formato | |
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