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Talk:Mod3ps3712

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Fully interpret the IRC calculations. What conformers does the TS connect? Summarise in a table the activation energies you calculated.

Could comment on the significance of the negative frequency for the TS state geometry. Wrt to the discussion of bond lengths: a C-C bond is a covalent bond! Where is the LUMO of the transition state of butadiene-ethene? Products and transitions states are different things.