MOLECULAR-ORBITAL CALCULATIONS ON [HRU3(CO)(9)(PHNCO)](-) AND RELATEDCLUSTERS

Authors
BHADURI S CHATTERJEE A PAL S TAWDE S MUKESH D
Citation
S. Bhaduri et al., MOLECULAR-ORBITAL CALCULATIONS ON [HRU3(CO)(9)(PHNCO)](-) AND RELATEDCLUSTERS, Proceedings of the Indian Academy of Sciences. Chemical sciences, 108(5), 1996, pp. 495-503
Citations number
16
Categorie Soggetti
Chemistry
Journal title
Proceedings of the Indian Academy of Sciences. Chemical sciences → ACNP
ISSN journal
02534134
Volume
108
Issue
5
Year of publication
1996
Pages
495 - 503
Database
ISI
SICI code
0253-4134(1996)108:5<495:MCO[AR>2.0.ZU;2-G
Abstract
Molecular orbital calculations (EHMO) have been performed on five ruth enium carbonyl clusters considered to be involved in the reductive car bonylation of nitrobenzene. The bonding in the isocyanate cluster, [HR u3(CO)(9)(HNCO)](-), is shown to arise mainly from the interaction bet ween the LUMO of HNCO and HOMO of the [HRu3(CO)(9)](-) fragment. The r elative stabilities of this cluster, two of its isomers and the CO-eli minated cluster [HRu3(CO)(9)(HN)](-), are also commented upon. The cal culated results are in accordance with empirical kinetic data.