Research Article

Formation of Van Der Waals Complexes in Concerted Unimolecular Elimination Processes

Table 4

Entropy and free energy values of the n-chloropropane → propylene + HCl reaction.

Method of calculation1MoleculeComplexPropylene + HCl
𝑆 2 𝑆 Δ 𝐺 3 𝑆 Δ 𝐺

(a)72.9784.37−2.09107.85−26.86
(b)0.0−3.30−26.80
(c)72.8284.442.22107.86−20.95
(d)0.0−3.66−24.38

1See the Section 2.
2Entropies at 1100 K, in cal/(K mol).
3Free energy at 1100 K, in kcal/mol. Δ 𝐺 is the calculated relative free energy in the molecule.