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On a Possible Growth Mechanism for Polycyclic Aromatic Hydrocarbon Dications: C 7 H 6 2+ +C 2 H 2
Author(s) -
Roithová Jana,
Schröder Detlef
Publication year - 2007
Publication title -
chemistry – a european journal
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.687
H-Index - 242
eISSN - 1521-3765
pISSN - 0947-6539
DOI - 10.1002/chem.200600913
Subject(s) - density functional theory , yield (engineering) , chemistry , hydrocarbon , indene , reaction mechanism , computational chemistry , crystallography , physics , medicinal chemistry , thermodynamics , organic chemistry , catalysis
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+ 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.