Please use this identifier to cite or link to this item: http://hdl.handle.net/20.500.12779/5325
Title: The cis/trans Isomerization of Cu(II)-bis-(glycinato) Complex in Solution: A Computer Aided Multifrequency EPR and DFT/PCM Calculations Study
Authors: Pezzato, M.
DELLA LUNGA, G.
Baratto, Maria Camilla 
Sinicropi, Adalgisa 
Pogni, Rebecca 
Basosi, Riccardo 
Keywords: CW-multifrequency EPR, DFT/PCM, Cu(II)-bis-(glycinato), cis/trans isomerization, EPR spectra simulation
Issue Date: 2007
Project: None 
Journal: MAGNETIC RESONANCE IN CHEMISTRY
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.
Description: 
38019
URI: http://hdl.handle.net/20.500.12779/5325
ISSN: 0749-1581
DOI: 10.1002/mrc.2057
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