Chalcogen Bonding due to the Exo-Substitution of Icosahedral Dicarbaborane

Chalcogen atoms are a class of substituents capable of generating inner and outer derivatives of boron clusters. It is well known that chalcogenated boron clusters can form strong σ-hole interactions when a chalcogen atom is a part of an icosahedron. This paper studies σ-hole interactions of dicarbaboranes with two exopolyhedral chalcogen atoms bonded to carbon vertices. Specifically, a computational investigation has been carried out on the co-crystal of (1,2-C(2)B(10)H(10))(2)Se(4)•toluene and a single crystal of (1,2-C(2)B(10)H(10))(2)Te(4).