Local density functional calculations for [Ti8C12], observed as a positive ion by Castleman et al., yield distances Ti–C 1.99, C–C 1.40, Ti–Ti 3.02 Å for the pentagonal dodecahedral (Th) structure in which C2 units cap the faces of the Ti8 cube, but indicate a much more stable isomer in which six C2 units occupy the butterflies of a Ti8 tetracapped tetrahedron, and point to significant reactivity patterns.
I. Dance, J. Chem. Soc., Chem. Commun., 1992, 1779 DOI: 10.1039/C39920001779
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