Theoretical characterization of the endohedral metalloborospherenes M@B36 (M = Ti, Zr, Hf, Ce, Th, Pa+, U2+, Np3+, and PU4+)

A series of endohedral metalloborospherenes M@B-36 (M - Ti, Zr, Hf, Ce, Th, Pa+, U2+, Np3+, and Pu4+) were investigated through density functional theory. This series of metal atom/ion encapsulated B-36 cage meet the 32-electron principle as evidenced with the strong participations of An 7s, 7p, 6d and 5f orbitals in the orbital hybridizations. High stabilities of the endohedral metalloborospherenes have been rationalized in terms of larger HOMO-LUMO gap and negative values of reaction enthalpy and free energy. Electron density topological analyses were performed with QTAIM and AdNDP methods to understand the binding nature of these complexes. Furthermore, IR and PES spectra were simulated to aid future experimental characterization of studied species. (C) 2020 Elsevier B.V. All rights reserved.