<scp>1<i>H</i></scp>,<scp>4<i>H</i></scp>‐1,4‐diborabuckminsterfullerene with pyridine molecules and ytterbium <i>endo</i>‐atom

AbstractThe competition between the ytterbium endo‐atom and the pyridine exo‐molecules as nucleophiles interacting with the electron‐deficient 1H,4H‐1,4‐diborabuckminsterfullerene was studied using the quantum chemical DFT PBE0 method. The equilibrium structural parameters, dipole moments, IR spectra, and exothermic effects of the formation of the C58B2•Py2 adduct and the endohedral Yb@C58B2•Py2 complex were determined. The concept of the state of oxidation/reduction of an atom in a chemical compound has been clarified. The localization of the ytterbium(II) under a pair of equivalent carbon atoms bonded to boron(III) atoms is predicted. The introduction of ytterbium(II) into the adduct cavity weakens exo‐bonds with pyridine molecules without changing the oxidation state of boron(III). Each nitrogen atom retains a lone electron pair, coordinated by a boron(III). The ytterbium(II) endo‐atom retains 14 electrons in f states.