The nature of the chlorination reaction in [1-C6H5-1-CB9H9]−boronclusters

Abstract

Preferential chlorination sites resulting from sequential radical substitution reactions in carborane anions have been studied combining experimental and computational methods. Results have been obtained experimentally by mixing the substrate with incremental ratios of N-chlorosuccinimide and analysing the resulting samples by negative MALDI-TOF-MS. The theoretical results have been obtained calculating the 2a-NPA charges on the starting material and computing the most energetically favourable reaction pathway.