The cis/trans isomerization of Cu(II)–bis-(glycinato) complex in solution: a computer aided multifrequency EPR and DFT/PCM calculation study
✍ Scribed by M. Pezzato; G. Della Lunga; M. C. Baratto; A. Sinicropi; R. Pogni; R. Basosi
- Publisher
- John Wiley and Sons
- Year
- 2007
- Tongue
- English
- Weight
- 309 KB
- Volume
- 45
- Category
- Article
- ISSN
- 0749-1581
- DOI
- 10.1002/mrc.2057
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✦ Synopsis
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. Copyright © 2007 John Wiley & Sons, Ltd.