Theoretical investigation of mixed-ligand lanthanocene complexes, (η5-C5H5)2LnX·OC 4H8 (Ln = La, Gd, Lu; X = F, Cl, Br, I)

Yi Luo, Parasuraman Selvam, Yuki Ito, Momoji Kubo, Akira Miyamoto

Research output: Contribution to journalArticlepeer-review

12 Citations (Scopus)


For the first time, density functional theory (DFT) calculation was performed on the titled complexes and the calculated geometries are in good agreement with the available experimental data. The decrease in the bond distances (Ln-X) as well as the increase in the Hirshfeld charges and the chemical hardness from La to Lu indicates an increase in ionic character on going from La to Lu. The lanthanide contraction and ionic character of metal-ligand bond are found to follow the order: Ln-X > Ln-Cp > Ln-O.

Original languageEnglish
Pages (from-to)1243-1245
Number of pages3
JournalInorganic Chemistry Communications
Issue number9
Publication statusPublished - 2003 Sep 1


  • Charge
  • DFT
  • Ionic character
  • Lanthanide contraction
  • Organolanthanide

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Inorganic Chemistry
  • Materials Chemistry


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