Structures of carborane cations derived from the reaction of 2-propyl cation with diborane: DFT/IGLO/GIAO-MP2/NMR investigations of alkylborane and alkylcarborane patterns

Structures of carborane cations derived from the reaction of 2-propyl cation with diborane have been re-investigated by the DFT/IGLO/GIAO-MP2/NMR method. Based on the results the earlier proposed compound, arachno-Me2CBH4+ (4) was not obtained. The carborane, arachno-MeC2BH7+ (5) (3.4 kcal mol−1 more stable than 4) is a better candidate for the second species observed.