First principles studies of the electronic and magnetic structures of [Fe (pz)2]x complex

L. Kabalan, S. F. Matar

Research output: Contribution to journalArticle

3 Citations (Scopus)

Abstract

Polybis(pyrazolato)iron(II), [Fe (pz)2]x is characterized by doubly bridged iron with pyrazolate ligands. An original DFT study at both the molecular and extended solid levels is carried out for this complex system with the purpose of identifying the magnetic interactions and chemical bonding characteristics. From molecular calculations, the exchange parameter J is obtained, pointing to the expected weakly antiferromagnetic ground state. The IR and Raman spectra have been calculated with relevant assignments, namely for the stretching modes. Computations for the extended solid in different magnetic configurations point to the total moment of 4 μB · fu- 1, identifying Fe as divalent in high spin configuration, in accordance with a weak tetrahedral crystal field. From relative energies the ground state is antiferromagnetic. Analyses of the chemical bonding (COOP) and of electron localization function (ELF) illustrate the interactions between Fe and the cycle as well as within the pz cycle.

Original languageEnglish
Pages (from-to)14-20
Number of pages7
JournalChemical Physics
Volume359
Issue number1-3
DOIs
Publication statusPublished - 18 May 2009

    Fingerprint

Keywords

  • ASW
  • Antiferromagnets
  • DFT
  • Exchange parameters
  • Gaussian03
  • IR
  • Raman

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

Cite this