Crystal Structure of 9-Dibenzylsulfide-7,8-dicarba-nido-undecaborane 9-Bn2S-7,8-C2B9H11 by Sergey A. Anufriev Alexei A. Anisimov Igor B. Sivaev & Vladimir I. Bregadze

Author:Sergey A. Anufriev, Alexei A. Anisimov, Igor B. Sivaev & Vladimir I. Bregadze
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Tags: 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 HH 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 -stacking interactions, while another benzyl group participates in numerous weak H, HH and van der Waals interactions., nido-carborane; sulfonium derivatives; single-crystal X-ray diffraction; quantum-chemical calculations


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