Bi-radical / resonance of C4H4 (and similar things) #154
Description
For the species C4H4, comparing to published kinetic models, we predict its reactions like the literature when we treat it as a biradical [CH]=[C]C=C or [CH]=C=C[CH2] which is to say CHj=C=CH-CH2j.
However, we get the thermochemistry closer to the literature (by 180 kJ/mol!) when we represent it as the stable molecule C#CC=C which is to say CH#C-CH=CH2. Same positioning of H atoms (same molecule) but increased bond orders and decreased radical counts.
Should this already be taken care of by the 1,2-Birad_to_alkene family and resonance isomer generation, or should we be doing something else?
(NB. I have only compared which reaction pathways we predict, not what kinetics we predict for them. In terms of rate estimates, I am not sure which representation is best)