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The cis / trans isomerization of Cu(II)–bis‐(glycinato) complex in solution: a computer aided multifrequency EPR and DFT/PCM calculation study
Author(s) -
Pezzato M.,
Lunga G. Della,
Baratto M. C.,
Sinicropi A.,
Pogni R.,
Basosi R.
Publication year - 2007
Publication title -
magnetic resonance in chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.483
H-Index - 72
eISSN - 1097-458X
pISSN - 0749-1581
DOI - 10.1002/mrc.2057
Subject(s) - chemistry , electron paramagnetic resonance , isomerization , range (aeronautics) , atmospheric temperature range , computational chemistry , thermodynamics , nuclear magnetic resonance , organic chemistry , physics , materials science , composite material , catalysis
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. Copyright © 2007 John Wiley & Sons, Ltd.