In this paper the Cu(II)–bis-(glycinato) complex has been analysed in solution by applying a combined approach of multifrequency EPR and DFT/PCM calculations. The accuracy in the determination of magnetic parameters has been reached by the use of a unique simulation program (COSMOS) for the whole range of temperatures analysed and by the error analysis. A change in magnetic parameters was envisaged in the 243–253 K range of temperature, and was interpreted in terms of stabilization, near the freezing point of the solution, of one of the isomers of the complex. A DFT/PCM computational model was crucial in assigning, on the basis of the experimental superhyperfine interaction value, the isomer to the trans form.

Pezzato, M., DELLA LUNGA, G., Baratto, M.C., Sinicropi, A., Pogni, R., Basosi, R. (2007). The cis/trans Isomerization of Cu(II)-bis-(glycinato) Complex in Solution: A Computer Aided Multifrequency EPR and DFT/PCM Calculations Study. MAGNETIC RESONANCE IN CHEMISTRY, 45, 846-849 [10.1002/mrc.2057].

The cis/trans Isomerization of Cu(II)-bis-(glycinato) Complex in Solution: A Computer Aided Multifrequency EPR and DFT/PCM Calculations Study

BARATTO, MARIA CAMILLA;SINICROPI, ADALGISA;POGNI, REBECCA;BASOSI, RICCARDO
2007-01-01

Abstract

In this paper the Cu(II)–bis-(glycinato) complex has been analysed in solution by applying a combined approach of multifrequency EPR and DFT/PCM calculations. The accuracy in the determination of magnetic parameters has been reached by the use of a unique simulation program (COSMOS) for the whole range of temperatures analysed and by the error analysis. A change in magnetic parameters was envisaged in the 243–253 K range of temperature, and was interpreted in terms of stabilization, near the freezing point of the solution, of one of the isomers of the complex. A DFT/PCM computational model was crucial in assigning, on the basis of the experimental superhyperfine interaction value, the isomer to the trans form.
Pezzato, M., DELLA LUNGA, G., Baratto, M.C., Sinicropi, A., Pogni, R., Basosi, R. (2007). The cis/trans Isomerization of Cu(II)-bis-(glycinato) Complex in Solution: A Computer Aided Multifrequency EPR and DFT/PCM Calculations Study. MAGNETIC RESONANCE IN CHEMISTRY, 45, 846-849 [10.1002/mrc.2057].
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11365/4253
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