Synthesis and study of: C-substituted methylthio derivatives of cobalt bis(dicarbollide)

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Abstract

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.

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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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