Energies of Low-lying Excited States and Reactivity of Giant Polycyclic Aromatic Hydrocarbons with a Hole Inside

摘要

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.