Quantum-Chemical Modeling of B32 Complexes with Nitrogen: Endo or Exo?

Resumo

Computational modeling of borospherene B₃₂ complexes with nitrogen has been performed by the density functional theory method (DFT UB3LYP*/6-311+G(d)). The geometry of isomers of these complexes with a different starting orientation of N has been found, their relative energies have been calculated, and the spin density distribution has been studied. Computation results predict that the structures with a nitrogen atom or ion built into the boron cage are more favorable than the endohedral isomers.