THE LOCAL AROMATICITIES IN BUCKYBOWLS. FROM PLANAR POLYCYCLIC AROMATIC HYDROCARBONS TO C_(60)

摘要

The local aromaticities in a series of planar and bowl-shaped polycyclic aromatic hydrocarbons (PAH) and buckminsterfullerene have been studied by means of ab initio methods. NICS, HOMA, and delocalization indices have been used to quantify the local aromaticity in six-membered rings. The series of PAHs selected includes C_6H_6, C_(10)H_8, C_(14)H_8, C_(20)H_(10), C_(26)H_(12), and C_(30)H_(12), with C_(60) taken as the fullerene reference. Changes in the local aromaticity of the six-membered rings when going from benzene to C_(60) are discussed.