Faculté des sciences

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

Gruden-Pavlović, Maja ; Zlatar, Matija ; Schläpfer, Carl-Wilhelm ; Daul, Claude A.

In: Journal of Molecular Structure: THEOCHEM, 2010, p. -

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... Plus

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    Summary
    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.