A combined QM/MM study of ligand substitution enthalpies in the L2Fe(CO)3, RuCpL2Cl, and RuCp*L2Cl systems

Luigi Cavallo, Tom K. Woo, Tom Ziegler*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

30 Scopus citations


A combined density functional and molecular mechanics approach (QM/MM) has been validated in a study of the substitution reactions: (i) (PH3)2Fe(CO)3 + 2ER3 mutually implies (ER3)2Fe(CO)3 + 2PH3 (ER3 = PMe3, PEt3, PMePh2, PPh3, PCyPh2, P(i)Pr3, PBz3, PCy3, AsEt3, AsPh3); and (ii) Cp'Ru(PH3)2Cl + 2ER3 mutually implies Cp'Ru(ER3)2Cl + 2PH3 (Cp' = C5H5, C5(CH3)5; ER3 = PMe3, PEt3 P(n)Bu3, PMe2Ph, PMePh2, PPh3, AsEt3, P(OMe)3, P(OPh)3, P(OCH2)3CEt). The steric influence of the R substituents on the substitution enthalpies correlates well with experimental data. The combined QM/MM approach is also able to afford molecular structures in good accord with experimental estimates.

Original languageEnglish (US)
Pages (from-to)1457-1466
Number of pages10
JournalCanadian Journal of Chemistry
Issue number10
StatePublished - Jan 1 1998


  • Combined QM/MM
  • Ligand substitutions
  • Organometallic complexes

ASJC Scopus subject areas

  • Catalysis
  • Chemistry(all)
  • Organic Chemistry


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