A density functional theory study of η2 acyl bonding in Fe and Mn carbonyl complexes

Xianghuai Wang*, Eric Weitz

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

12 Scopus citations


The stability of the η2-acyl-Fe(CO)3X (acyl = CH3C(O), C2H5C(O), C(CH3)3C(O); X = H, I, CH3) complexes relative to the respective η1-acyl-Fe(CO)3X complex and their alkyl isomers has been studied using density functional theory (DFT). The effect of an acetyl versus a propionyl group, and the effect of the nature of the substituent, X, on the stability of various isomers is considered. For the CH3 substituent the effect of a t-valeryl ((CH3)3CC(O)) group was also probed. The η2-(CH3)3CC(O)Fe(CO)3CH 3 complex is the most stable of the iron complexes studied. The effect of the substituents on the energies of the molecular orbitals of the complexes provides insight into the energy ordering of the various isomeric structures. DFT calculations were also performed on the η2-CH3C(O)Mn(CO)4 complex and its isomers. Good agreement is achieved with regard to these calculations and available experimental and theoretical data. Predictions are presented for the stability of η2-acyl-Cr complexes.

Original languageEnglish (US)
Pages (from-to)11782-11790
Number of pages9
JournalJournal of Physical Chemistry A
Issue number48
StatePublished - Dec 5 2002

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry


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