Journal article

DFT Study of the Jahn-Teller Effect in Cu(II) Chelate Complexes

  • Gruden-Pavlović, Maja Department of Chemistry, University of Fribourg, Fribourg, Switzerland - Faculty of Chemistry, University of Belgrade, Belgrade, Serbia
  • Zlatar, Matija Department of Chemistry, University of Fribourg, Fribourg, Switzerland
  • Schläpfer, Carl-Wilhelm Department of Chemistry, University of Fribourg, Fribourg, Switzerland
  • Daul, Claude Department of Chemistry, University of Fribourg, Fribourg, Switzerland
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    03.04.2010
Published in:
  • Journal of Molecular Structure: THEOCHEM. - 2010
English Density Functional Theory (DFT) in conjuction with the Intrinsic Distortion Path (IDP) is employed to study the Jahn-Teller (JT) effect in all four diastereoisomers of tris(ethylenediamine)copper(II) ([Cu(en)₃]²⁺) and tris(ethyleneglycol)copper(II) ([Cu(eg)₃]²⁺) complexes. As a consequence of the JT effect all the isomers tetragonally elongate to the C₂ configurations. Although there are energy differences between the isomers of [Cu(en)₃]²⁺, almost equal JT parameters suggest that chelate ring conformation does not have affect on the JT distortion. In a case of [Cu(eg)₃]²⁺ JT effect causes additional hydrogen bond formation and these two effects define the overall geometry of isomers.
Faculty
Faculté des sciences et de médecine
Department
Département de Chimie
Language
  • English
Classification
Chemistry
License
License undefined
Identifiers
Persistent URL
https://folia.unifr.ch/unifr/documents/301642
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