Journal
CHEMISTRY-A EUROPEAN JOURNAL
Volume 13, Issue 10, Pages 2893-2902Publisher
WILEY-BLACKWELL
DOI: 10.1002/chem.200600913
Keywords
density functional calculations; dications; indene; polycyclic aromatic hydrocarbons; reaction mechanisms
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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.
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