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

Investigation of NICS(۱)zz indices of constituting rings of considered molecules indicates that the most variation in aromaticity via defection takes place in the partly aromatic rings, ۵ and ۶. The other rings around the defection position (rings ۱۰, ۲ and ۳) 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 r۱-r۶ in molecules G, Nd and Bd supports this statement.

Keywords:

Doped graphene , NICS aromaticity index , Defection position , DFT