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

Abstract

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-Me 2CBH 4 + ( 4) was not obtained. The carborane, arachno-MeC 2BH 7 + ( 5) (3.4 kcal mol −1 more stable than 4) is a better candidate for the second species observed.