Structure, magnetism and spin coupling mechanism of cyano-bridged Ln III-FeIII binuclear metal complexes

Xian Ru Sun, Zhi Da Chen*, Feng Yan, Song Gao, Kung Kai Cheung, Chi Ming Che, Xi Xiang Zhang

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

17 Scopus citations


A series of binuclear metal complexes [Ln(L)4(H 2O)3Fe(CN)6]·nH2O (Ce(1), Pr(2), Nd(3), Sm(4), Eu(5), Gd(6), Tb(7), Dy(8), Er(9), L=2-pyrrolidinone) were prepared and the X-ray crystal structures of complexes 4, 6, and 8 were determined. All the compounds consist of an Ln-CN-Fe unit, in which an octahedral coordinated FeIII is bridged to an LnIII ion located in square antiprism environment by a cyano group. The magnetic properties of 3, 4, 5, 6, 7, 9 show an overall antiferromagnetic behavior. The fitting to the experimental magnetic susceptibilities of complex 6 gave g = 1.99, J = 0.735 cm-1, zJ′ = -0.080 cm-1 on the basis of a binuclear spin system (SGd = 7/2, SFe = 1/2), revealing a ferromagnetic intra-molecular Gd-Fe interaction and an antiferromagnetic inter-molecular interaction. Results on the quantum chemical density functional theory (DFT) calculation for 6 showed that the calculated magnetic coupling constant is 8.1 cm-1, supporting the occurrence of weak ferromagnetic intra-molecular interaction in 6. The spin density maps for 6 in the high spin ground state and broken symmetry state were obtained, and the spin-spin coupling mechanism is discussed.

Original languageEnglish (US)
Pages (from-to)103-117
Number of pages15
JournalJournal of Cluster Science
Issue number1
StatePublished - 2002
Externally publishedYes


  • Crystal structure
  • Cyano-bridged
  • Ln-Fe
  • Magnetism
  • Spin coupling

ASJC Scopus subject areas

  • General Chemistry
  • Condensed Matter Physics
  • Biochemistry
  • General Materials Science


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