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Issue 8, 2002
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First mixed valence cerium–organic trinuclear cluster [Ce3(OBut)10NO3] as a possible molecular switch: synthesis, structure and density functional calculations

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Abstract

The crystalline trinuclear cerium cluster complex [{(Ce(OBut)2}2(μ-OBut)33-OBut)2{Ce(OBut)(NO3)}] 1 has been obtained in good yield from 2 [Ce(OBut)4(thf)2], [Ce(OBut)3(NO3)] and Sn(C5H3But2-1,3)Me3 by refluxing in hexane, and was characterised by microanalysis, 1H NMR, IR and UV–Vis spectra and MS data. Its structure and bonding have been analysed by X-ray diffraction. Density functional calculations were carried out on the model compound 2, in which each OBut substituent was replaced by OH, and 3, related to 2 but with OH instead of NO3. The geometric parameters showed good agreement with experiment. It is concluded that 1 is a mixed valence Ce(III)[Ce(IV)]2 cluster, that the single f electron is localised on the NO3-bearing Ce atom, and that excitation of this electron to a low energy alternative state is facile. Hence the cluster may offer potential as an f-electron molecular switch.

Graphical abstract: First mixed valence cerium–organic trinuclear cluster [Ce3(OBut)10NO3] as a possible molecular switch: synthesis, structure and density functional calculations

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Supplementary files

Article information


Submitted
09 Nov 2001
Accepted
04 Feb 2002
First published
20 Mar 2002

J. Chem. Soc., Dalton Trans., 2002, 1852-1856
Article type
Paper

First mixed valence cerium–organic trinuclear cluster [Ce3(OBut)10NO3] as a possible molecular switch: synthesis, structure and density functional calculations

Y. K. Gun'ko, S. D. Elliott, P. B. Hitchcock and M. F. Lappert, J. Chem. Soc., Dalton Trans., 2002, 1852
DOI: 10.1039/B110247H

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