Table 1 Calculated Energies of the stationary points of rearrangement of CHA (P1-P4).
From: Understanding the decomposition reaction mechanism of chrysanthemic acid: a computational study
Compound | Eopt/au | VZPE/au | Etotal/au | Relative energies kcal/mol | Dipole moment D.B | Imaginary frequency |
|---|---|---|---|---|---|---|
P1 | -383.98757 | 0.12936 | -383.85821 | 0.000 | 1.553 | Â |
TS1 | -383.9088 | 0.12844 | -383.78036 | 48.857 | 3.185 | -279.550 |
P 2-Triplet (inter-1) | -383.91742 | 0.12432 | -383.79311 | 40.863 | 1.565 | 0.000 |
TS2 | -383.90675 | 0.12419 | -383.78256 | 47.476 | 3.747 | -292.700 |
P4 | -383.96108 | 0.12957 | -383.83151 | 16.761 | 1.653 | 0.000 |