Research Article
Understanding the Mechanism and Selectivities of the Reaction of Meta-Chloroperbenzoic Acid and Dibromocarbene with β-Himachalene: A DFT Study
Table 3
Thermodynamic energies of the reaction between β-himachalene and m-CPBA calculated using DFT/6-311 + G (d, p).
| | E (a.u.) | ∆E (kcal/mol) | H (a.u) | ∆H (kcal/mol) | G (a.u.) | ∆G (kcal/mol) | ν (cm−1) |
| m-CPBA | −955.721212 | — | −955.602614 | — | −955.649316 | — | | β-Himachalene | −586.183305 | — | −585.813259 | — | −585.870499 | — | | TSα | −1541.882123 | 13.8 | −1541.393050 | 14.3 | −1541.480039 | 24.9 | −375.75 | TSβ | −1541.876139 | 17.5 | −1541.386179 | 18.6 | −1541.472639 | 29.6 | −416.05 | TSα’ | −1541.880225 | 14.2 | −1541.390097 | 14.5 | −1541.478986 | 25.2 | −376.66 | TSβ’ | −1541.869299 | 17.8 | −1541.381268 | 18.9 | −1541.470977 | 30.3 | −418.89 | Pα | −661.413885 | −53.3 | −661.037817 | −52.4 | −661.095788 | −51.0 | | Pβ | −661.401320 | −45.8 | −661.024962 | −44.3 | −661.083388 | −43.6 | | Pα’ | −661.413022 | −51.9 | −661.036573 | −50.7 | −661.094555 | −49.8 | | Pβ’ | −661.401101 | −45.4 | −661.024790 | −44.1 | −661.077968 | −42.3 | |
|
|