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The reaction between selected X-nido-5,6-C 2 B 8 H 11 compounds (where X = Cl, Br, I) and "Proton Sponge" [PS; 1,8-bis(dimethylamino)naphthalene], followed by acidification, results in extensive rearrangement of all cage vertices. Specifically, deprotonation of 7-X-5,6-C 2 B 8 H 11 compounds with one equivalent of PS in hexane or CH 2 Cl 2 at ambient temperature led to a 7 → 10 halogen rearrangement, forming a series of PSH + [10-X-5,6-C 2 B 8 H 10 ] - salts. Reprotonation using concentrated H 2 SO 4 in CH 2 Cl 2 generates a series of neutral carbaboranes 10-X-5,6-C 2 B 8 H 11 , with the overall 7 → 10 conversion being 75%, 95%, and 100% for X = Cl, Br, and I, respectively. Under similar conditions, 4-Cl-5,6-C 2 B 8 H 11 gave ∼66% conversion to 3-Cl-5,6-C 2 B 8 H 11 . Since these rearrangements could not be rationalized using the B-vertex swing mechanism, new cage rearrangement mechanisms, which are substantiated using DFT calculations, have been proposed. Experimental 11 B NMR chemical shifts are well reproduced by the computations; as expected δ( 11 B) for B(10) atoms in derivatives with X = Br and I are heavily affected by spin-orbit coupling.

Unusual Cage Rearrangements in 10-Vertex nido-5,6-Dicarbaborane Derivatives: An Interplay between Theory and Experiment