Journal of Chemical Physics, Vol.103, No.16, 7064-7071, 1995
Characterization of the Minimum Energy Paths for the Reactions of CH(X (2)Pi) and (CH2)-C-1 with C2H2
The reactions of CII((II)-I-2) and singlet methylene ((CH2)-C-1) with acetylene lead to intermediates which may be important in soot formation. CH((II)-I-2)+acetylene leads to CHCHCH (C3H3), CHCCH, CH2CC, and propargyl (CH2CCH). (CH2)-C-1+acetylene leads to cyclopropene, allene, and propyne. Except for CHCCH, which involves a barrier of 7.5 kcal/mol with respect to reactants, all of these reaction products are formed with no barrier. Miller and Melius have previously discussed the dimerization of propargyl to give benzene. C3H3 and CHCCH are shown to dimerize with no barrier to give benzene and para-benzyne, respectively. C3H3, CHCCH, and CH2CC can also add to smaller polycyclic aromatic hydrocarbons (PAH), and may be important species in forming larger PAH or fullerenes.