Theoretical study of defection position effect on the aromaticity of N and B doped graphenes

Investigation of NICS(1)zz indices of constituting rings of considered molecules indicates that the most variation in aromaticity via defection takes place in the partly aromatic rings, 5 and 6. The other rings around the defection position (rings 10, 2 and 3) in different molecules suffer minor aromaticity variation. In addition, defection in position d is accompanied with the minimum alteration in aromaticity of rings. The notable conformity of bond lengths r1-r6 in molecules G, Nd and Bd supports this statement.