title: Magnetic Interactions in a Series of Homodinuclear Lanthanide Complexes.
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 ([Dy(III)2(L)(OAc)4](+) and [Nd(III)2(L)(OAc)4](+)) allowed us to thoroughly analyze the ligand field, and high-frequency EPR spectroscopy of the gadolinium(III) species ([Gd(III)2(L)(OAc)4](+)) showed the importance of dipolar coupling in these systems. An extensive quantum-chemical analysis of the dysprosium(III) complex ([Dy(III)2(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.
authors.affiliation: Anorganisch-Chemisches Institut und Interdisziplinäres Zentrum für Wissenschaftliches Rechnen (IWR), Universität Heidelberg , INF 270, D-69120 Heidelberg, Germany.
authors.forename: Peter
authors.initials: P
authors.lastname: Comba
authors.affiliation: Anorganisch-Chemisches Institut und Interdisziplinäres Zentrum für Wissenschaftliches Rechnen (IWR), Universität Heidelberg , INF 270, D-69120 Heidelberg, Germany.
authors.forename: Michael
authors.initials: M
authors.lastname: Großhauser
authors.affiliation: Kirchhoff-Institut für Physik, Universität Heidelberg , INF 227, D-69120 Heidelberg, Germany.
authors.forename: Rüdiger
authors.initials: R
authors.lastname: Klingeler
authors.affiliation: Kirchhoff-Institut für Physik, Universität Heidelberg , INF 227, D-69120 Heidelberg, Germany.
authors.forename: Changhyun
authors.initials: C
authors.lastname: Koo
authors.affiliation: Institut für Anorganische Chemie, Karlsruhe Institute of Technology (KIT) , Engesserstrasse 15, Geb. 30.45, D-76131 Karlsruhe, Germany.|Institute of Nanotechnology (INT) , P.O. Box 3640, D-76021 Karlsruhe, Germany.
authors.forename: Yanhua
authors.initials: Y
authors.lastname: Lan
authors.affiliation: Anorganisch-Chemisches Institut und Interdisziplinäres Zentrum für Wissenschaftliches Rechnen (IWR), Universität Heidelberg , INF 270, D-69120 Heidelberg, Germany.
authors.forename: Dennis
authors.initials: D
authors.lastname: Müller
authors.affiliation: Kirchhoff-Institut für Physik, Universität Heidelberg , INF 227, D-69120 Heidelberg, Germany.
authors.forename: Jaena
authors.initials: J
authors.lastname: Park
authors.affiliation: Institut für Anorganische Chemie, Karlsruhe Institute of Technology (KIT) , Engesserstrasse 15, Geb. 30.45, D-76131 Karlsruhe, Germany.|Institute of Nanotechnology (INT) , P.O. Box 3640, D-76021 Karlsruhe, Germany.
authors.forename: Annie
authors.initials: A
authors.lastname: Powell
authors.affiliation: School of Chemistry and Molecular Biosciences, University of Queensland , Brisbane, Queensland 4072, Australia.
authors.forename: Mark J
authors.initials: MJ
authors.lastname: Riley
authors.affiliation: Anorganisch-Chemisches Institut und Interdisziplinäres Zentrum für Wissenschaftliches Rechnen (IWR), Universität Heidelberg , INF 270, D-69120 Heidelberg, Germany.
authors.forename: Hubert
authors.initials: H
authors.lastname: Wadepohl