Articles written in Journal of Chemical Sciences
Volume 108 Issue 5 October 1996 pp 495-503 Physical And Theoretical
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.
Volume 117 Issue 5 September 2005 pp 533-539
Clays are layered alumino-silicates. Clays swell and expand in aqueous solution. This property governs the usage of these materials in synthesis of nano-composites and is a source of many of its catalytic applications. We used both localized and periodic calculations within the realm of density functional theory (DFT) on a series of monovalent (Li+, Na+, K+, Rb+, Cs+), and divalent (Mg2+, Ca2+, Sr2+, Ba2+) cations, to monitor their effect on the swelling of clays. The activity order obtained for the exchangeable cations among all the monovalent and divalent series studied is: Mg2+ > Ca2+ > Sr2+ > Ba2+ > Cs+ > Rb+ > Na+ > Li+ > K+. We have studied two types of clays, montmorillonite and beidellite, with different surface structures and with/without water using periodic calculations. We have calculated the layer spacing at the first, second and third hydration shells of exchangeable cation, to compare with the experimental
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