I've been trying to find a transition state for the reaction of Pd + F2 with no luck. Has anyone ever tried a similar reaction, have they managed to get the TS? The reaction proceeds from the reactants to a linear reactant complex forming a stable PdF2 product (104.4-degree angle).

  • $\begingroup$ Reaction of fluorine and metallic palladium produces palladium(II,IV) fluoride, $\ce{Pd[PdF6]}$ which can further be fluorinated to form palladium tetrafluoride, $\ce{PdF4}$ $\endgroup$ – Nilay Ghosh Aug 18 '20 at 11:06
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    $\begingroup$ What search algorithms have you tried? $\endgroup$ – jezzo Aug 18 '20 at 13:22
  • $\begingroup$ @jezzo I have started with a linear transit search and found the maximum then ran a TS reaction coordinate, which does not converge. $\endgroup$ – Bryan Aug 19 '20 at 17:59

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