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.
Yuanyuan Li
Thu, 11/15/2018 - 19:41
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Mono BN-substituted naphthalene
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.
Yuanyuan Li
Thu, 11/15/2018 - 20:00
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BN and B substituted anthracenes and phenanthrenes
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.
Yuanyuan Li
Tue, 12/04/2018 - 18:46
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BN doped phenanthrene_1120
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.