DFT study of the Jahn–Teller effect in Cu(II) chelate complexes
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, 80-85Publisher:
- Elsevier
Funding / projects:
- Hemijske i biohemijske konsekvence metal-ligand interakcija, II. deo (RS-MESTD-MPN2006-2010-142017)
DOI: 10.1016/j.theochem.2010.03.031
ISSN: 0166-1280
WoS: 000280928900011
Scopus: 2-s2.0-77954660165
Collections
Institution/Community
IHTMTY - 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 . .