Crystal Structure of 9-Dibenzylsulfide-7,8-dicarba-<i>nido</i>-undecaborane 9-Bn₂S-7,8-C₂B₉H₁₁

Abstract

The crystal structure of 9-dibenzylsulfide-7,8-dicarba-nido-undecaborane 9-Bn2S-7,8-C2B9H11 was determined by a single-crystal X-ray diffraction. One of the benzyl groups is located above the open face of the carborane cage with a short H···H distance (2.29 and 2.71 Å for two symmetrically independent molecules) between the BHB-bridging hydrogen atom of the carborane fragment and the ortho-CH group of the aromatic ring. Topological analysis has revealed the existence of a critical bond point with a calculated energy of −0.8 kcal/mol in accordance with an X-ray diffraction molecular geometry. The crystal packing analysis revealed that this benzyl group is also involved in π-stacking interactions, while another benzyl group participates in numerous weak H···π, H···H and van der Waals interactions.

Keywords

• <i>nido</i>-carborane
• sulfonium derivatives
• single-crystal X-ray diffraction
• quantum-chemical calculations