Table 1 Number of the DFT quasi-classical trajectories.

From: Unusual KIE and dynamics effects in the Fe-catalyzed hetero-Diels-Alder reaction of unactivated aldehydes and dienes

 

Gas

Soln

Soln + OEEF

Uncatalyzed

100(0c)[5d]

100(0c)[6d]

--

6-c 4Fea

100(21c)[40d]

130(26c)[50d]

130(86c)[174d]

5-c 4Feb

130(39c)[59d]

130(54c)[98d]

130(88c)[235d]

5-c 6Feb

100(74c)[103d]

130(87c)[199d]

130(96c)[414d]

  1. Our simulations include the uncatalyzed and Fe-catalyzed endo-ODA reaction in the gas phase, solution (Soln), and solution in the presence of an OEEF (with a strength of –0.003 au).
  2. a6-c stands for the six-coordinate mode pathway.
  3. b5-c stands for the five-coordinate mode pathway.
  4. cPercentage (%) of the dynamics stepwise trajectories are given in parenthesis.
  5. dTime gap (fs) of the two bond formation averaged over the productive trajectories (those which do not form the C–O bond after 900 fs is not considered).
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