Regioselective chlorine-addition reaction toward C54Cl8 and role of chlorine atoms in Stone-Wales rearrangement.


By means of density functional theory, detailed studies of regioselective chlorine-addition reactions of two C(54)Cl(8) isomers disclose a highly competitive advantage of (#540)C(54)Cl(8) in the chlorofullerene formation process. The regioselectivity of the addition pattern in (#540)C(54)Cl(8) is found to be dependent on both local and general factors… (More)
DOI: 10.1039/c2dt31724a