| Autor: |
Bhaduri, Sumit, Chatterjee, Abhijit, Pal, Sourav, Tawde, Shilpa, Mukesh, Doble |
| Zdroj: |
Proceedings of the Indian Academy of Sciences: Chemical Sciences; 1996, Vol. 108 Issue 5, p495-503, 9p |
| Abstrakt: |
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, [HRu(CO)(HNCO)], is shown to arise mainly from the interaction between the LUMO of HNCO and HOMO of the [HRu(CO)] fragment. The relative stabilities of this cluster, two of its isomers and the CO-eliminated cluster [HRu(CO)(HN)], are also commented upon. The calculated results are in accordance with empirical kinetic data. [ABSTRACT FROM AUTHOR] |
| Databáze: |
Complementary Index |
| Externí odkaz: |
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