Magnetic interactions in a series of homodinuclear lanthanide complexes

Comba, Peter, Großhauser, Michael, Klingeler, Rüdiger, Koo, Changhyun, Lan, Yanhua, Müller, Dennis, Park, Jaena, Powell, Annie, Riley, Mark J. and Wadepohl, Hubert (2015) Magnetic interactions in a series of homodinuclear lanthanide complexes. Inorganic Chemistry, 54 23: 11247-11258. doi:10.1021/acs.inorgchem.5b01673

Author Comba, Peter
Großhauser, Michael
Klingeler, Rüdiger
Koo, Changhyun
Lan, Yanhua
Müller, Dennis
Park, Jaena
Powell, Annie
Riley, Mark J.
Wadepohl, Hubert
Title Magnetic interactions in a series of homodinuclear lanthanide complexes
Journal name Inorganic Chemistry   Check publisher's open access policy
ISSN 0020-1669
Publication date 2015-11-20
Sub-type Article (original research)
DOI 10.1021/acs.inorgchem.5b01673
Open Access Status Not Open Access
Volume 54
Issue 23
Start page 11247
End page 11258
Total pages 12
Place of publication Washington, DC, United States
Publisher American Chemical Society
Collection year 2016
Language eng
Formatted abstract
A series of seven isostructural homodinuclear lanthanide complexes are reported. The magnetic properties (ac and dc SQUID measurements) are discussed on the basis of the X-ray structural properties which show that the two lanthanide sites are structurally different. MCD spectroscopy of the dysprosium(III) and neodymium(III) complexes ([DyIII2(L)(OAc)4]+ and [NdIII2(L)(OAc)4]+) allowed us to thoroughly analyze the ligand field, and high-frequency EPR spectroscopy of the gadolinium(III) species ([GdIII2(L)(OAc)4]+) showed the importance of dipolar coupling in these systems. An extensive quantum-chemical analysis of the dysprosium(III) complex ([DyIII2(L)(OAc)4]+), involving an ab initio (CASSCF) wave function, explicit spin–orbit coupling (RASSI-SO), and a ligand field analysis (Lines model and Stevens operators), is in full agreement with all experimental data (SQUID, HF-EPR, MCD) and specifically allowed us to accurately simulate the experimental χT versus T data, which therefore allowed us to establish a qualitative model for all relaxation pathways.
Q-Index Code C1
Q-Index Status Provisional Code
Institutional Status UQ

Document type: Journal Article
Sub-type: Article (original research)
Collections: Official 2016 Collection
School of Chemistry and Molecular Biosciences
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Created: Mon, 30 Nov 2015, 12:53:09 EST by Mrs Louise Nimwegen on behalf of School of Chemistry & Molecular Biosciences