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Charge Imbalance for a case in Resonance Structure Generation #84

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xiaoruiDong opened this issue Feb 26, 2024 · 1 comment
Open

Charge Imbalance for a case in Resonance Structure Generation #84

xiaoruiDong opened this issue Feb 26, 2024 · 1 comment
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@xiaoruiDong
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CCC(CC=C(N)[O])C(=[NH2+])[O-]

When generating resonance structures for this molecule, there are 12 entries, while RMG predicts 6 entries. The extra 6 entries are molecules with +1 charge. Need to check how these molecules are generated and why they are not being filtered out.
@xiaoruiDong
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Update: generating from its neutral resonance structure CCC(CC=C(N)[O])C(N)=O results in the correct resonance structures. The initial formal charge may screw up something.

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