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NSF Division of Chemistry Image Credits

 

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Typical result of a semiempirical quantum calculation of the minimum-energy structure of Fe(CO)5 solvated by 10 benzene molecules. The magnitude of the HOMO is mapped onto the isosurface with red depicting low and blue depicting high orbital density. Note the substantial distortion of Fe(CO)5. Yan Jiang, Taewoo Lee, and Christoph G. Rose-Petruck, J. Phys. Chem. A 2003, 107, 7524-7538