On a possible growth mechanism for polycyclic aromatic hydrocarbon di-cations: C(7)H(6)(2+) + C(2)H(2).
The mechanism of the bond-forming reaction between C(7)H(6) (2+) and C(2)H(2) 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 C(9)H(6) (2+) and C(9)H(7) (2+) di-cations with geometries most probably derived from the indene skeleton. In comparison, the formation of linear structures of di-cations is much more energy-demanding and therefore appears improbable.
Roithová
Jana
J
Institute of Organic Chemistry and Biochemistry, Academy of Sciences of the Czech Republic, 16610 Praha, Czech Republic. Jana.Roithova@uochb.cas.cz
Schröder
Detlef
D