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

Type of publication Peer-reviewed
Publikationsform Original article (peer-reviewed)
Author Maja Gruden-Pavlovic, Matija Zlatar, Carl-Wilhelm Schlaepfer, Claude Daul,
Project Computational Chemistry: Methods and Applications to Systems containing d- and f-elements
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Original article (peer-reviewed)

Journal Journal of Molecular Structure: THEOCHEM,
Volume (Issue) 2010
Page(s) 105 - 108
Title of proceedings Journal of Molecular Structure: THEOCHEM,
DOI 10.1016/j.theochem.2010.03.031


Density Functional Theory (DFT) in conjuction with the Intrinsic Distor- tion 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.