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ReactionMechanismGenerator / RMG-Py

Python version of the amazing Reaction Mechanism Generator (RMG).
http://reactionmechanismgenerator.github.io/RMG-Py/
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Bi-radical / resonance of C4H4 (and similar things) #154

Closed rwest closed 1 year ago

rwest commented 10 years ago

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)

shamelmerchant commented 10 years ago

I am not sure but I dont think 1,2-Birad_toalkene will currently take care of this all the definition of the groups are based on Cs-Cs_. I think we will need a 1-2-Birad_to_multiplebond family to handle this.

alongd commented 6 years ago

related to #118

github-actions[bot] commented 1 year ago

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