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
TY - JOUR
AU - Gruden-Pavlović, Maja
AU - Zlatar, Matija
AU - Schläpfer, Carl-Wilhelm
AU - Daul, Claude
PY - 2010
UR - http://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",
url = "http://cer.ihtm.bg.ac.rs/handle/123456789/2628",
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. DFT study of the Jahn–Teller effect in Cu(II) chelate complexes. Journal of Molecular Structure: THEOCHEM. 2010;954(1-3):80-85
Gruden-Pavlović, M., Zlatar, M., Schläpfer, C.,& Daul, C. (2010). DFT study of the Jahn–Teller effect in Cu(II) chelate complexes.
Journal of Molecular Structure: THEOCHEMElsevier., 954(1-3), 80-85.
https://doi.org/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" 954, no. 1-3 (2010):80-85,
https://doi.org/10.1016/j.theochem.2010.03.031 .
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