Research Article

Formation of Van Der Waals Complexes in Concerted Unimolecular Elimination Processes

Table 3

Entropy and free energy values for 1,1,1-trifluoroethane → 1,2-difluoroethene + HF reaction.

Method of calculation1MoleculeComplexDifluoroethene + HF
𝑆 2 𝑆 Δ 𝐺 3 𝑆 Δ 𝐺

(a)70.8482.8115.85106.18−6.24
(b)14.85−7.25
(c)70.8082.8619.23106.14−3.50
(d)14.67−7.24

1See 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.