Abstract
Using high-resolution X-ray diffraction investigation of the crystal of (η4-Me4C4)-4-Me2S-3,1,2-Co(C2B9H10) as well as DFT calculations, an analysis of electron density function in both crystal and isolated molecule was carried out. The results obtained allowed to find out the distinct features of chemical bonding of transition metal with C4Me4 and charge-compensated dicarbollide ligand. We have estimated the covalent contribution for the Co-B and Co-C bonds between Co and C2B3 open face, energy of the Co-C4Me4 and Co-C2B3 interactions and have analyzed mutual influence of the dicarbollide and Me4C4 ligands on each other and possibility of anomeric interaction of the SMe2 group with atoms of polyhedron that stabilize the arrangement of SMe2 in respect to B-B bonds.
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