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−1541.88212313.8−1541.39305014.3−1541.48003924.9−375.75
TSβ−1541.87613917.5−1541.38617918.6−1541.47263929.6−416.05
TSα−1541.88022514.2−1541.39009714.5−1541.47898625.2−376.66
TSβ−1541.86929917.8−1541.38126818.9−1541.47097730.3−418.89
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