Chemistry Letters, Vol.34, No.4, 506-507, 2005
Energies of low-lying excited states and reactivity of giant polycyclic aromatic hydrocarbons with a hole inside
By studying the lowest singlet and triplet excitations of a series of large polycyclic aromatic hydrocarbons (PAHs) by means of ZINDO and MO/8E methods, there appear blue shifts for those holed PAHs, in contrast to the ordinary pi-conjugated systems with simple red shifts. In all investigated PAHs the even-layered holed PAHs show higher aromatic character. In addition, there is larger global softness in this kind of widely delocalized pi-systems from reactivity indices.