The  cis / trans  isomerization of Cu(II)–bis‐(glycinato) complex in solution: a computer aided multifrequency EPR and DFT/PCM calculation study | Zendy

Pezzato M. | Zendy; Lunga G. Della | Zendy; Baratto M. C. | Zendy; Sinicropi A. | Zendy; Pogni R. | Zendy; Basosi R. | Zendy

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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.

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