Analysis of the structure and chemical bonding of C5H5ScB40: A density functional study

The existence of uneven hexagon and heptagon on the surface of the borospherene B40 cage allows its interaction with transition metal–organic fragments to form complexes. Based on density functional theory calculations, the sandwich complex C5H5ScB40 was studied. Results show that when the B7-heptagon of B40 sandwiched with Sc, the isomer had the lowest energy. Detailed structural characterization and bonding analyses for the lowest energy isomer Cs C5H5ScB40 (1) show that both non-covalent and covalent interactions were present between Sc and C5H5 and B40. B40 can act as an inorganic ligand to bond with transition metals, in which the boron atoms that deviate from the heptagon play an important role in the bonding. At the same time, the IR, Raman, and UV–vis absorption spectra of Cs C5H5ScB40 (1) were theoretically simulated, and the findings can provide some theoretical guidance for future experimental synthesis.