Theoretical insights of magnetizability and solvent effect on the electronic properties of CoB8¯ molecule

Equilibrium geometry, electronic structures, and vibrational modes of CoB8¯ were investigated in the PBEPBE/6-311+G(d,p) level of theory. The nucleus independent chemical shift (NICS) analysis and magnetizability values were used for studying of aromaticity in CoB8¯. The effects of different solvents on the structure and frontier orbital energies were calculated using the polarizable continuum model (PCM). ?Esolv values reveal increasing of stability in more polar solvents. Quantum theory of atoms in molecules (QTAIM) was used for the analysis of Co-B and BB bonds. This analysis shows the strong covalent and closed-shell interactions for B–B and Co-B bonds, respectively.