title: Thermal rearrangement mechanisms in icosahedral carboranes and metallocarboranes.
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.
authors.affiliation: University College London, Chemistry Department, 20 Gordon Street, London, WC1H0AJ, UK.
authors.forename: Isaac J
authors.initials: IJ
authors.lastname: Sugden
authors.forename: David F
authors.initials: DF
authors.lastname: Plant
authors.forename: Robert G
authors.initials: RG
authors.lastname: Bell
mesh_terms: D001880:Boranes / Q000737:chemistry*; D056831:Coordination Complexes / Q000737:chemistry*; D056004:Molecular Dynamics Simulation; D012211:Rhenium / Q000737:chemistry*; D013696:Temperature
chemical_list: D001880:Boranes; D056831:Coordination Complexes; D012211:Rhenium