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Molecular orbital calculations on [HRu(CO)(PhNCO)] and related clusters.
- Source :
- Proceedings of the Indian Academy of Sciences: Chemical Sciences; 1996, Vol. 108 Issue 5, p495-503, 9p
- Publication Year :
- 1997
-
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, [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]
Details
- Language :
- English
- ISSN :
- 02534134
- Volume :
- 108
- Issue :
- 5
- Database :
- Complementary Index
- Journal :
- Proceedings of the Indian Academy of Sciences: Chemical Sciences
- Publication Type :
- Academic Journal
- Accession number :
- 72986668
- Full Text :
- https://doi.org/10.1007/BF02869554