Yuanyuan Li_BN doped phenanthrene

M. Stojanović, M. Baranac-Stojanović. Mono BN-substituted analogues of naphthalene: a theoretical analysis of the effect of BN position on stability, aromaticity and frontier orbital energies. New. J. Chem. 2018, 42, 12968-12976.

M. Velinova, V. Georgiev, T, Todorova, et al. Boron–nitrogen-and boron-substituted anthracenes and-phenanthrenes as models for doped carbon-based materials. J. Mol. Struc-THEOCHEM, 2010, 955, 97-108.

Relative energies (kcal mol-1), HOMO/LUMO energies (eV), and NICS(1)zz values (ppm) of phenanthrene and BN doped phenanthrene.  NBO charges of phenanthrene.