DFT study of the Jahn–Teller effect in Cu(II) chelate complexes
Само за регистроване кориснике
2010
Чланак у часопису (Објављена верзија)
,
Elsevier
Метаподаци
Приказ свих података о документуАпстракт
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.
Кључне речи:
Jahn–Teller effect / Density functional theory / Tris(ethylenediamine)copper(II) / Tris(ethyleneglycol)copper(II)Извор:
Journal of Molecular Structure: THEOCHEM, 2010, 954, 1-3, 80-85Издавач:
- Elsevier
Финансирање / пројекти:
DOI: 10.1016/j.theochem.2010.03.031
ISSN: 0166-1280
WoS: 000280928900011
Scopus: 2-s2.0-77954660165
Институција/група
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 . .