Ligand effect on the periodic properties of trivalent organolanthanide complexes: A density functional study

Yi Luo, Parasuraman Selvam, Michihisa Koyama, Momoji Kubo, Akira Miyamoto

    Research output: Contribution to journalArticlepeer-review

    7 Citations (Scopus)

    Abstract

    For the first time, density functional calculations on a series of organolanthanides of the type Cp3Ln, Cp2LnCl, Cp 2LnCl(THF) and CpLnCl2 (Ln=La, Ce, Eu, Gd, Yb and Lu; Cp=cyclopentadienyl, C5H5; THF=tetrahydrofuran, OC 4H8), which showed a periodic trend and the influence of ligands on the molecular properties for a set of tailored lanthanide complexes. The replacement of the ligands by another alters the bond lengths and has irregular trends along the lanthanide series. The increase in the (Hirshfeld) charges on going from La to Lu indicates an increase in ionic character, which is in line with the chemical hardness and softness concept while Mulliken charges failed to describe the same.

    Original languageEnglish
    Pages (from-to)566-568
    Number of pages3
    JournalInorganic Chemistry Communications
    Volume7
    Issue number4
    DOIs
    Publication statusPublished - Apr 1 2004

    All Science Journal Classification (ASJC) codes

    • Physical and Theoretical Chemistry
    • Inorganic Chemistry
    • Materials Chemistry

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