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cfgoldsmith / RMG-Py

Python version of the amazing Reaction Mechanism Generator (RMG).
http://reactionmechanismgenerator.github.io/RMG-Py/
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possible resonance structures for bidentate #21

Open cfgoldsmith opened 7 years ago

cfgoldsmith commented 7 years ago

For bidentate species with a double bond, I think that there is a resonance issue to resolve. Consider:

A = B
|   |
M   M

and 

A - B
||  ||
M   M

The chem-graph for these compounds are different, but I think the species should be the same.

cfgoldsmith commented 7 years ago

presumably the same is also true for triple bonds:

A # B
|   |
M   M

and 

A = B
||  ||
M   M
cfgoldsmith commented 5 years ago

This issue is about to come up in a big way, now that Katrin has bidentate data from Jelena. There are more than just the two cases. Basically, any bidentate species in which one of the two bonding atoms could form a double bond with the co-atom will have a resonant structure in which that bond order is reduced and the surface bond order is increased. What is the best way to check it?