Synthesis and study of C-substituted methylthio derivatives of cobalt bis(dicarbollide) |
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| Authors: | Marina Yu. Stogniy Olga N. Kazheva Denis M. Chudak Gennady V. Shilov Oleg A. Filippov Igor B. Sivaev Andrey V. Kravchenko Vladimir A. Starodub Lev I. Buravov Vladimir I. Bregadze Oleg A. Dyachenko |
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| Affiliation: | A. N. Nesmeyanov Institute of Organoelement Compounds, Russian Academy of Sciences, 28 Vavilov Str., Moscow 119991 Russia.; Institute of Problems of Chemical Physics, Russian Academy of Sciences, 1 Semenov Av., Chernogolovka, Moscow Region 142432 Russia ; V. N. Karazin Kharkiv National University, 4 Svoboda Sq., Kharkiv, 61077 Ukraine ; Institute of Chemistry, Jan Kochanowski University, 15G Świętokrzyska Str., Kielce 25-406 Poland |
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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.The C-methylthio derivatives of cobalt bis(dicarbollide) 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]− were synthesized and studied by DFT calculations and X-ray diffraction. |
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