Understanding the Mechanism and Selectivities of the Reaction of Meta-Chloroperbenzoic Acid and Dibromocarbene with β-Himachalene: A DFT Study

Table 5

Thermodynamic energies of the cyclopropanation reaction between P_α and dibromocarbene calculated using the DFT method at B3LYP/6-311 + G (d, p) basis set.

	E (a.u.)	G (a.u.)	H (a.u.)	∆E (kcal/mol)	∆G (kcal/mol)	∆H (kcal/mol)
Pα	−661.413801	−661.095710	−661.037800
CBr2	−5186.296500	−5186.321500	−5186.288610
TSαα	−5847.703721	−5847.389	−5847.318702	4.1	17.6	4.8
TSαβ	−5847.696000	−5847.381512	−5847.310901	8.9	22.4	9.7
Pαα	−5847.788923	−5847.467800	−5847.400001	−49.3	−31.7	−46.1
Pαβ	−5847.781200	−5847.460222	−5847.392300	−44.4	−26.9	−41.3