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...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.展开更多
文摘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.