Writing with ring currents: selectively hydrogenated polycyclic aromatics as finite models of graphene and graphane.

Alternating partial hydrogenation of the interior region of a polycyclic aromatic hydrocarbon gives a finite model system representing systems on the pathway from graphene to the graphane modification of the graphene sheet. Calculations at the DFT and coupled Hartree-Fock levels confirm that sp2 cycles of bare carbon centres isolated by selective… CONTINUE READING