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Abstract:
We use optical remission spectroscopy to investigate the orientation of physisorbed C4H6Fe(CO)3[butadiene iron tricarbonyl (BIT)] with respect to the surface of a boron nitride substrate. Remission spectroscopy reveals a structured spectrum in the uv-visible spectral range consisting of several distinct bands. The energy positions and relative intensities of these bands can be utilized to describe the orientation of the BIT molecules relative to the substrate surface. To this end we perform complete neglect of differential overlap model calculations on the basis of two preferential orientations. The BIT molecule is assumed to be oriented either with its three CO ligands (BIT-I) or with its butadiene ligand (BIT-II) towards the substrate surface. Comparison of the calculated results with the experimental spectrum suggests that the molecule assumes the BIT-II configuration when adsorbed on boron nitride.
