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Chem Commun (Camb). 2013 Feb 1;49(10):975-7. doi: 10.1039/c2cc37520f. Epub 2012 Dec 19.

Thermal rearrangement mechanisms in icosahedral carboranes and metallocarboranes.

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1
University College London, Chemistry Department, 20 Gordon Street, London, WC1H0AJ, UK.

Abstract

Ab initio MD and potential energy surface sampling has been used to study the rearrangement processes in carboranes and their derivatives. A new mechanism is found, in addition to those previously proposed. The fact that theoretical activation energies are lower than those observed experimentally, and the differing activity of technetium and rhenium complexes, are rationalised by orbital symmetry constraints.

PMID:
23254297
DOI:
10.1039/c2cc37520f
[Indexed for MEDLINE]
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