Abstract
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.
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