The molecular structures and symmetries of 1,2-dioxetanedione 1, 1,3-dioxetanedione 2, 1,3,5-trioxanetrione 3 and their corresponding transitions structures TS1, TS2, TS3 to dissociation into separate CO2 molecules. Bond distances (Ångstrom) and angles (degree) calculated at the CCSD and M06-2X (in parentheses) levels are included.
The relative energies along the minimal-energy paths to dissociation calculated at the M06-2X level (blue) curves and the CCSD(T)//CCSD barrier heights (black) line segments.
The C3-symmetric trimer of CO2 trimers with red (dark) oxygen atoms and grey (light) carbon atoms. The eighth carbon atom eclipses the ninth in the upper part of the figure, which is oriented to show that none of the four rings, with three carbon atoms each, is planar.
Relative energies of 1, 2, and 3 with respect to CO2.
Transition state energies (relative to 1, 2, and 3) and frequencies.
Activation parameters for oligomer dissociation.
Vibrational modes of the C2v dimer, 1.
Vibrational modes of the D2h dimer, 2.
Vibrational modes of the D3h trimer, 3.
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