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, vol. 954, no. 1-3, p. 80-85
Jahn-Teller Effect
Density Functional Theory
tris(ethylenediamine)copper(II)
tris(ethyleneglycol)copper(II)
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
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- English
- Classification
- Chemistry
- License
- License undefined
- Identifiers
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- RERO DOC 18113
- DOI 10.1016/j.theochem.2010.03.031
- Persistent URL
- https://folia.unifr.ch/unifr/documents/301642
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