Table 4 Energy barriers (\(\Delta {E^ \ne }\)) in Kcal mol− 1 for the transition States involved in the reactions of the K compound.
Species | \(\Delta {E^ \ne }\) | Species | \(\Delta {E^ \ne }\) |
|---|---|---|---|
TS29 | 3.70 | TS42 | 14.82 |
TS30 | 19.32 | TS43 | 16.71 |
TS31 | 25.63 | TS44 | 23.11 |
TS32 | -7.72 | TS45 | 25.35 |
TS33 | 9.68 | TS46 | 41.32 |
TS34 | 24.96 | TS47 | 15.21 |
TS35 | 46.59 | TS48 | 33.77 |
TS36 | 23.21 | TS49 | 49.10 |
TS37 | 32.35 | TS50 | 46.53 |
TS38 | 22.10 | TS51 | 57.94 |
TS39 | 23.19 | TS52 | 15.06 |
TS40 | 29.45 | TS53 | 6.93 |
TS41 | 46.17 |