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

Authorized Users Only
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
Funding / 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
[ Google Scholar ]
18
17
URI
https://cer.ihtm.bg.ac.rs/handle/123456789/2628
Collections
  • Radovi istraživača / Researchers' publications
Institution/Community
IHTM
TY  - JOUR
AU  - Gruden-Pavlović, Maja
AU  - Zlatar, Matija
AU  - Schläpfer, Carl-Wilhelm
AU  - Daul, Claude
PY  - 2010
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/2628
AB  - 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.
PB  - Elsevier
T2  - Journal of Molecular Structure: THEOCHEM
T1  - DFT study of the Jahn–Teller effect in Cu(II) chelate complexes
VL  - 954
IS  - 1-3
SP  - 80
EP  - 85
DO  - 10.1016/j.theochem.2010.03.031
ER  - 
@article{
author = "Gruden-Pavlović, Maja and Zlatar, Matija and Schläpfer, Carl-Wilhelm and Daul, Claude",
year = "2010",
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.",
publisher = "Elsevier",
journal = "Journal of Molecular Structure: THEOCHEM",
title = "DFT study of the Jahn–Teller effect in Cu(II) chelate complexes",
volume = "954",
number = "1-3",
pages = "80-85",
doi = "10.1016/j.theochem.2010.03.031"
}
Gruden-Pavlović, M., Zlatar, M., Schläpfer, C.,& Daul, C.. (2010). DFT study of the Jahn–Teller effect in Cu(II) chelate complexes. in Journal of Molecular Structure: THEOCHEM
Elsevier., 954(1-3), 80-85.
https://doi.org/10.1016/j.theochem.2010.03.031
Gruden-Pavlović M, Zlatar M, Schläpfer C, Daul C. DFT study of the Jahn–Teller effect in Cu(II) chelate complexes. in Journal of Molecular Structure: THEOCHEM. 2010;954(1-3):80-85.
doi:10.1016/j.theochem.2010.03.031 .
Gruden-Pavlović, Maja, Zlatar, Matija, Schläpfer, Carl-Wilhelm, Daul, Claude, "DFT study of the Jahn–Teller effect in Cu(II) chelate complexes" in Journal of Molecular Structure: THEOCHEM, 954, no. 1-3 (2010):80-85,
https://doi.org/10.1016/j.theochem.2010.03.031 . .

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