How to specify the multiplicity for the transition state of a molecule undergoing a Cope rearrangement? I've read that one could technically approximate the transition state (TS) as a diradical, but that it's more so delocalized over the six electrons moving. In this case, can you still “average” the unpaired electrons as if they were a diradical?

  • $\begingroup$ If I am not mistaken, for an adiabatic process, the total spin is conserved $\Delta S = 0$. You will have a singlet diradical. $\endgroup$
    – PAEP
    Jul 23 at 4:53


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