On a possible growth mechanism for polycyclic aromatic hydrocarbon dications: C7H62++C2H2

摘要

The mechanism of the bond-forming reaction between C7H62+ and C2H2 to yield C-9 entities has been investigated by density functional theory calculations with close comparison with experimental data. It is shown that the reaction produces the C9H62+ and C9H72+ dications with geometries most probably derived from the indene skeleton. In comparison, the formation of linear structures of dications is much more energy-demanding and therefore appears improbable.