The cis/trans isomerization of Cu(II)-bis-(glycinato) complex in solution: a computer aided multifrequency EPR and DFT/PCM calculation study.
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
M
Department of Chemistry, University of Siena, Via A. De Gasperi, I-53100 Siena, Italy.
Lunga
G Della
GD
Baratto
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MC
Sinicropi
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A
Pogni
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R
Basosi
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R