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 C-2 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. (C) 2010 Elsevier B.V. All rights reserved.
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
- Elsevier Science Bv, Amsterdam