Abstract
Molecular orbital calculations (EHMO) have been performed on five ruthenium carbonyl clusters considered to be involved in the reductive carbonylation of nitrobenzene. The bonding in the isocyanate cluster, [HRu3(CO)9(HNCO)]−, is shown to arise mainly from the interaction between the LUMO of HNCO and HOMO of the [HRu3(CO)9]− fragment. The relative stabilities of this cluster, two of its isomers and the CO-eliminated cluster [HRu3(CO)9(HN)]−, are also commented upon. The calculated results are in accordance with empirical kinetic data.
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Bhaduri, S., Chatterjee, A., Pal, S. et al. Molecular orbital calculations on [HRu3(CO)9(PhNCO)]− and related clusters. Proc. Indian Acad. Sci. (Chem. Sci.) 108, 495–503 (1996). https://doi.org/10.1007/BF02869554
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DOI: https://doi.org/10.1007/BF02869554