The Bursten model of ligand additivity applied to orbital energetics of octahedral d6 phosphine complexes

John P. Graham

Research output: Contribution to journalArticlepeer-review

Abstract

Density functional theoretical calculations are used to determine structures and molecular orbital energies in the series of complexes [M(CO)n(PX3)6−n]x+ where M = Mn(I) and Cr(0) and X = H, F, Cl, Me, OMe and Ph. The resultant properties are analyzed in terms of additive behavior and studied within the context of the Bursten model of ligand additivity. It is shown that additive behavior previously described for highly symmetric ligands such as CO and CNCH3 is also displayed in these phosphine complexes. Derivation of Bursten model equations from the calculated orbital energies leads to interesting insights into the nature of donor and acceptor ligand behavior of the selected phosphines in complexes of different metal oxidation states.

Original languageEnglish
Article number119349
JournalInorganica Chimica Acta
Volume502
DOIs
Publication statusPublished - Mar 1 2020
Externally publishedYes

Keywords

  • Density functional theory
  • Ligand additivity
  • Phosphine complexes

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Inorganic Chemistry
  • Materials Chemistry

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