. 2014 Feb 25;136(10):3740–3743. doi: 10.1021/ja4128289

Table 1. Outcome of Trajectories Passing through 9^‡.

method	rearrangement (6):cleavage (8)
UB3LYP-D2/6-31G*/PCM^a^,^c	33:114 (22%:78%)
UB3LYP-D2/6-31G*/PCM^b^,^c	74:111 (40%:60%)
UM06-2X/6-31+G**/PCM^a^,^c	64:22 (74%:26%)
UM06-2X/6-31G*/PCM^a^,^c	319:68 (82%:18%)
UM06-2X/6-31G*/PCM^a^,^d	274:35 (89%:11%)
UM06/6-31G*/PCM^a^,^c	9:79 (11%:89)
ONIOM with 24 CH₃CN^b^,^c^,^e	32:44 (42%:58%)

experimental	58%:42% (upper limit)

Quasiclassical.

Fully classical.

90 °C.

25 °C.

The ONIOM used UB3LYP-D2/6-31G* for the atoms of 9^‡ and PM3 for the CH₃CN molecules. The trajectories were started from a transition structure located after a series of cycles of simulated annealing.

Table 1. Outcome of Trajectories Passing through 9‡.

Table 1. Outcome of Trajectories Passing through 9^‡.