The C-methylthio derivatives of cobalt bis(dicarbollide) were synthesized by reaction of anhydrous CoCl2 with nido-carborane [7-MeS-7,8-C2B9H11]- and isolated as a mixture of rac-[1,1′-(MeS)2-3,3′-Co(1,2-C2B9H10)2]- and meso-[1,2′-(MeS)2-3,3′-Co(1,2-C2B9H10)2]- isomers. The structures of both isomers were studied using DFT quantum chemical calculations. The most preferable geometry of rotamers and the stabilization energy of C-methylthio derivatives of cobalt bis(dicarbolide) were calculated. The (BEDT-TTF)[1,1′-(MeS)2-3,3′-Co(1,2-C2B9H10)2] salt was prepared and its structure was determined by single crystal X-ray diffraction. The cisoid conformation of the rac-[1,1′-(MeS)2-3,3′-Co(1,2-C2B9H10)2]- anion is stabilized by short intramolecular CH⋯S hydrogen and BH⋯S chalcogen bonds between the dicarbollide ligands, that is in good agreement with the data of quantum chemical calculations.
CITATION STYLE
Stogniy, M. Y., Filippov, O. A., Sivaev, I. B., Bregadze, V. I., Kazheva, O. N., Shilov, G. V., … Starodub, V. A. (2020). Synthesis and study of: C-substituted methylthio derivatives of cobalt bis(dicarbollide). RSC Advances, 10(5), 2887–2896. https://doi.org/10.1039/c9ra08551c
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