The combination of room-temperature ionic liquids and ferrocene is promising to develop the next-generation nanoelectronic materials.  As a first attempt to study the solvation of ferrocene/ferrocenium in imidazolium-based ionic liquids, systematic investigations of intrinsic interactions between ferrocene/ferrocenium and imidazolium in the gas phase are performed with the dispersion-corrected density functional theory.  Preliminary calculations reveal degenerate strong interactions of ferrocene with imidazolium in the T-shape and the tilt binding modes.  As expected, due to the electrostatic repulsion, no stable binding interaction is captured between ferrocenium and imidazolium although the dispersion interaction exists between the molecules.  Binding energies, structures, and electrostatic potentials are characterized.  The electronic structures are analyzed with the Natural Bond Orbital method.  The solvent effect is further addressed using the continuum solvation model.  Due to the involvement of the aromatic structures, the current study also shed valuable insight on p-interactions from a physical chemistry point of view in general.

Theoretical study of interactions between ferrocene/ferrocenium and imidazolium

244th National Meeting (2012)

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