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DFT study of the Jahn–Teller effect in Cu(II) chelate complexes

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2010
Authors
Gruden-Pavlović, Maja
Zlatar, Matija
Schläpfer, Carl-Wilhelm
Daul, Claude
Article (Published version)
,
Elsevier
Metadata
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Abstract
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
Publisher:
  • Elsevier
Projects:
  • Hemijske i biohemijske konsekvence metal-ligand interakcija, II. deo (RS-142017)

DOI: 10.1016/j.theochem.2010.03.031

ISSN: 0166-1280

WoS: 000280928900011

Scopus: 2-s2.0-77954660165
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URI
http://cer.ihtm.bg.ac.rs/handle/123456789/2628
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