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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...

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Intrinsic distortion path in the analysis of the Jahn–Teller effect

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

In: Journal of Molecular Structure: THEOCHEM, 2010, vol. 954, p. 86-93

The multideterminental-DFT approach was performed in order to calculate the Jahn–Teller (JT) parameters for the JT active molecules. Within the harmonic approximation the JT distortion can be analysed as a linear combination of all totally symmetric normal modes in any of the low symmetry minimum energy conformation, which allows to calculate the Intrinsic Distortion Path (IDP), exactly from...

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