Magnetic interactions in oxide-bridged dichromium(III) complexes. Computational determination of the importance of non-bridging ligands

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Standard

Magnetic interactions in oxide-bridged dichromium(III) complexes. Computational determination of the importance of non-bridging ligands. / Morsing, Thorbjørn Juul; Sauer, Stephan P. A.; Weihe, Høgni; Bendix, Jesper; Døssing, Anders Rørbæk.

I: Inorganica Chimica Acta, Bind 396, 2013, s. 72-77.

Publikation: Bidrag til tidsskrift › Tidsskriftartikel › Forskning › fagfællebedømt

Harvard

Morsing, TJ, Sauer, SPA, Weihe, H, Bendix, J & Døssing, AR 2013, 'Magnetic interactions in oxide-bridged dichromium(III) complexes. Computational determination of the importance of non-bridging ligands', Inorganica Chimica Acta, bind 396, s. 72-77. https://doi.org/10.1016/j.ica.2012.10.004

APA

Morsing, T. J., Sauer, S. P. A., Weihe, H., Bendix, J., & Døssing, A. R. (2013). Magnetic interactions in oxide-bridged dichromium(III) complexes. Computational determination of the importance of non-bridging ligands. Inorganica Chimica Acta, 396, 72-77. https://doi.org/10.1016/j.ica.2012.10.004

Vancouver

Morsing TJ, Sauer SPA, Weihe H, Bendix J, Døssing AR. Magnetic interactions in oxide-bridged dichromium(III) complexes. Computational determination of the importance of non-bridging ligands. Inorganica Chimica Acta. 2013;396:72-77. https://doi.org/10.1016/j.ica.2012.10.004

Author

Morsing, Thorbjørn Juul ; Sauer, Stephan P. A. ; Weihe, Høgni ; Bendix, Jesper ; Døssing, Anders Rørbæk. / Magnetic interactions in oxide-bridged dichromium(III) complexes. Computational determination of the importance of non-bridging ligands. I: Inorganica Chimica Acta. 2013 ; Bind 396. s. 72-77.

Bibtex

@article{d1d6fc4e883649e7aeb09c409c08dfab,
title = "Magnetic interactions in oxide-bridged dichromium(III) complexes. Computational determination of the importance of non-bridging ligands",
abstract = "The magnetic susceptibility of the dinuclear chromium(III) complex [(CH3CN)5CrOCr(NCCH3)5](BF4)4 · 2 CH3CN has been measured and analyzed. With a fitted value of the triplet energy J = 650 cm-1, the antiferromagnetic coupling is the strongest hitherto determined for an unsupported linear oxide-bridged dinuclear Cr(III) system. The applicability of DFT for computational prediction of exchange in strongly coupled chromium(III) dimers was examined and an optimal and accurate modeling approach was devised. By such modeling it was shown possible to reproduce experimental exchange coupling constants with small relative errors typically of less than 10% ranging from the strongest coupled systems to systems with moderately strong couplings. A significant influence (>20%) of the chemical nature of the peripheral, non-bridging ligands on the exchange coupling was found and rationalized.",
author = "Morsing, {Thorbj{\o}rn Juul} and Sauer, {Stephan P. A.} and H{\o}gni Weihe and Jesper Bendix and D{\o}ssing, {Anders R{\o}rb{\ae}k}",
year = "2013",
doi = "10.1016/j.ica.2012.10.004",
language = "English",
volume = "396",
pages = "72--77",
journal = "Inorganica Chimica Acta",
issn = "0020-1693",
publisher = "Elsevier",

}

RIS

TY - JOUR

T1 - Magnetic interactions in oxide-bridged dichromium(III) complexes. Computational determination of the importance of non-bridging ligands

AU - Morsing, Thorbjørn Juul

AU - Sauer, Stephan P. A.

AU - Weihe, Høgni

AU - Bendix, Jesper

AU - Døssing, Anders Rørbæk

PY - 2013

Y1 - 2013

N2 - The magnetic susceptibility of the dinuclear chromium(III) complex [(CH3CN)5CrOCr(NCCH3)5](BF4)4 · 2 CH3CN has been measured and analyzed. With a fitted value of the triplet energy J = 650 cm-1, the antiferromagnetic coupling is the strongest hitherto determined for an unsupported linear oxide-bridged dinuclear Cr(III) system. The applicability of DFT for computational prediction of exchange in strongly coupled chromium(III) dimers was examined and an optimal and accurate modeling approach was devised. By such modeling it was shown possible to reproduce experimental exchange coupling constants with small relative errors typically of less than 10% ranging from the strongest coupled systems to systems with moderately strong couplings. A significant influence (>20%) of the chemical nature of the peripheral, non-bridging ligands on the exchange coupling was found and rationalized.

AB - The magnetic susceptibility of the dinuclear chromium(III) complex [(CH3CN)5CrOCr(NCCH3)5](BF4)4 · 2 CH3CN has been measured and analyzed. With a fitted value of the triplet energy J = 650 cm-1, the antiferromagnetic coupling is the strongest hitherto determined for an unsupported linear oxide-bridged dinuclear Cr(III) system. The applicability of DFT for computational prediction of exchange in strongly coupled chromium(III) dimers was examined and an optimal and accurate modeling approach was devised. By such modeling it was shown possible to reproduce experimental exchange coupling constants with small relative errors typically of less than 10% ranging from the strongest coupled systems to systems with moderately strong couplings. A significant influence (>20%) of the chemical nature of the peripheral, non-bridging ligands on the exchange coupling was found and rationalized.

U2 - 10.1016/j.ica.2012.10.004

DO - 10.1016/j.ica.2012.10.004

M3 - Journal article

VL - 396

SP - 72

EP - 77

JO - Inorganica Chimica Acta

JF - Inorganica Chimica Acta

SN - 0020-1693

ER -

ID: 40861563