DFT study of the Jahn–Teller effect in Cu(II) chelate complexes
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Density functional theory (DFT) in conjunction 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.
Keywords:Jahn–Teller effect / Density functional theory / Tris(ethylenediamine)copper(II) / Tris(ethyleneglycol)copper(II)
Source:Journal of Molecular Structure: THEOCHEM, 2010, 954, 1-3, 80-85