engleski

Pi-Electron Currents in Fully Aromatic Benzenoids

In view of different patterns of pi-electron density currents reported by ab initio calculations for cata and pericondensed compounds, we consider pi-electron currents of fully benzenoid cata-condensed tetrabenzoanthracene and peri-condensed dibenzopyrene in order to discern the pattern of ring currents in fully benzenoid hydrocarbons, rings of which have either pi- sextets or are „empty“ in the terminology of Clar. Our graph theoretical calculations of pi- electron currents is based on calculations of contributions from conjugated circuits of individual Kekulé valence structures of these molecules.

pi-electron currents; Kekule structures

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