Bhaduri, Sumit ; Chatterjee, Abhijit ; Pal, Sourav ; Tawde, Shilpa ; Mukesh, Doble (1996) Molecular orbital calculations on [HRu3(CO)9(PhNCO)]- and related clusters Proceedings of the Indian Academy of Sciences - Chemical Sciences, 108 (5). pp. 495-503. ISSN 0253-4134
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Official URL: http://www.ias.ac.in/j_archive/chemsci/108/3/495-5...
Related URL: http://dx.doi.org/10.1007/BF02869554
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.
| Item Type: | Article |
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| Source: | Copyright of this article belongs to Indian Academy of Sciences. |
| Keywords: | Ruthenium Carbonyl Clusters; Extended Huckel MO Calculations; Reductive Carbonylation of Nitrobenzene |
| ID Code: | 2102 |
| Deposited On: | 08 Oct 2010 09:11 |
| Last Modified: | 16 May 2016 13:07 |
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