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Strong σ‐Hole Activation on Icosahedral Carborane Derivatives for a Directional Halide Recognition
Authors:Maxime Beau,Sunhee Lee,Sooyeon Kim,Won‐Sik Han,Olivier Jeannin,Marc Fourmigu  ,Emmanuel Aubert,Enrique Espinosa,Ie‐Rang Jeon
Affiliation:Maxime Beau,Sunhee Lee,Sooyeon Kim,Won‐Sik Han,Olivier Jeannin,Marc Fourmigué,Emmanuel Aubert,Enrique Espinosa,Ie‐Rang Jeon
Abstract:Crystal engineering based on σ‐hole interactions is an emerging approach for realization of new materials with higher complexity. Neutral inorganic clusters derived from 1,2‐dicarba‐closo‐dodecaborane, substituted with ‐SeMe, ‐TeMe, and ‐I moieties on both skeletal carbon vertices are experimentally demonstrated herein as outstanding chalcogen‐ and halogen‐bond donors. In particular, these new molecules strongly interact with halide anions in the solid‐state. The halide ions are coordinated by one or two donor groups (μ1‐ and μ2‐coordinations), to stabilize a discrete monomer or dimer motifs to 1D supramolecular zig‐zag chains. Crucially, the observed chalcogen bond and halogen bond interactions feature remarkably short distances and high directionality. Electrostatic potential calculations further demonstrate the efficiency of the carborane derivatives, with Vs,max being similar or even superior to that of reference organic halogen‐bond donors, such as iodopentafluorobenzene.
Keywords:carborane  chalcogen bonding  crystal engineering  halogen bonding  sigma-hole interaction
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