Research Article

Formation of Van Der Waals Complexes in Concerted Unimolecular Elimination Processes

Table 1

Entropy and free energy values of the tert-butanol → isobutene + H2O reaction.

Method of
calculation1
MoleculeComplexIsobutene + H 2 O
𝑆 2 𝑆 Δ 𝐺 3 𝑆 Δ 𝐺

(a)77.3292.93−6.74115.64−20.71
(b)−7.68−26.91
(c)77.2993.34−3.17115.67−23.76
(d)−7.72−26.91

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