Structural Motifs of [Fe(CO2)n]- Clusters (n = 3-7)

Michael C Thompson; Leah G Dodson; J Mathias Weber

doi:10.1021/acs.jpca.7b02742

Structural Motifs of [Fe(CO₂)_n]^- Clusters (n = 3-7)

J Phys Chem A. 2017 Jun 1;121(21):4132-4138. doi: 10.1021/acs.jpca.7b02742. Epub 2017 May 19.

Authors

Michael C Thompson¹, Leah G Dodson¹, J Mathias Weber¹

Affiliation

¹ JILA and Department of Chemistry and Biochemistry and ‡JILA and NIST, University of Colorado , 440 UCB, Boulder, Colorado 80309-0440, United States.

PMID: 28497958
DOI: 10.1021/acs.jpca.7b02742

Abstract

We present IR spectra and quantum chemical calculations for anionic iron-CO₂ clusters of the form [Fe(CO₂)_n]^- (n = 3-7). All observed clusters have at least two CO₂ units strongly bound to the metal atom. These strongly bound iron-CO₂ complexes form the core ions of the clusters and are solvated by additional, weakly bound CO₂ molecules. Larger clusters show clear infrared signatures of core ion isomers with three CO₂ moieties as well. Dominant structural motifs are based on bidentate CO₂ ligands with Fe-O/Fe-C bonds, oxalate ligands, and metal insertion into a CO bond.