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 C-2 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. (C) 2010 Elsevier B.V. All rights reserved.
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 Science Bv, Amsterdam
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
Hemijski fakultet / Faculty of ChemistryTY - JOUR AU - Gruden-Pavlović, Maja AU - Zlatar, Matija AU - Schlaepfer, Carl-Wilhelm AU - Daul, Claude PY - 2010 UR - https://cherry.chem.bg.ac.rs/handle/123456789/1100 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 C-2 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. (C) 2010 Elsevier B.V. All rights reserved. PB - Elsevier Science Bv, Amsterdam 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 Schlaepfer, 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 C-2 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. (C) 2010 Elsevier B.V. All rights reserved.", publisher = "Elsevier Science Bv, Amsterdam", 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., Schlaepfer, C.,& Daul, C.. (2010). DFT study of the Jahn-Teller effect in Cu(II) chelate complexes. in Journal of Molecular Structure: Theochem Elsevier Science Bv, Amsterdam., 954(1-3), 80-85. https://doi.org/10.1016/j.theochem.2010.03.031
Gruden-Pavlović M, Zlatar M, Schlaepfer 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, Schlaepfer, 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 . .