The equilibrium structure of iron pentacarbonyl (IPC), solvated in various ethers, alkenes, and dienes has been investigated by Fourier transform infrared (FTIR) measurements and density functional theory calculations. Upon complexation, the trigonal bipyramidal structure of IPC is distorted, and the normally symmetric IR inactive ?1 mode becomes IR active. Temperature controlled measurements of the intensity of the signature ?1 peak allowed for experimental characterization of the thermodynamics of complexation. It was found that around 60-90% of the IPC molecules formed a complex at ambient conditions. The change in Gibbs free energy, enthalpy and entropy were determined. Though weak (?G ~ -2kJ/mol, ?H ~ -20kJ/mol), the interaction places the solvent in close spatial proximity to the IPC molecule and likely affects photoinduced ligand substitution reactions.

Solution dynamics of iron pentacarbonyl in various alkenes, dienes, and ethers

244th National Meeting (2012)

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