A density functional theoretical studies on the structures and aromaticities of (CH)n(BCO)6−n (n = 0-6)

Density functional theoretical calculations have been made on the electronic structure of (CH)n(BCO)6−n (n = 0-6) at B3LYP/6-311 + G(d) level. The nuclear-independent chemical shifts (NICS) values calculated using the gauge-including atomic orbitals (GIAO) method were used to assess on the aromaticities of these molecules. The results shows that (CH)n(BCO)6−n (n = 0-6) species are aromatic.