Table 4.

Energy profile (kJ/mol) for the formation of cyclic oligomers through the MAM mechanism.

Entry	Reactions	ΔEact a	ΔE b	ΔG298K c	ΔG450Kc	ΔH298K d	ΔH450K d	If e
1	${\mathrm{T}}_3$ → ${\mathrm{C}}_3$ + ${\mathrm{H}}_2\mathrm{O}$	136.5	−12.5	−14.6	−15.8	−12.3	−12.2	−793.3
2	${\mathrm{T}}_4$ → ${\mathrm{C}}_4$ + ${\mathrm{H}}_2\mathrm{O}$	136.9	−16.9	−23.1	−26.7	−16.2	−16.0	−895.7
3	${\mathrm{T}}_5$ → ${\mathrm{C}}_5$ + ${\mathrm{H}}_2\mathrm{O}$	150.9	−4.5	−17.0	−24.3	−2.0	−2.5	−861.9
4	${\mathrm{T}}_6$ → ${\mathrm{C}}_6$ + ${\mathrm{H}}_2\mathrm{O}$	147.6	−3.6	−14.7	−20.5	−4.0	−2.9	−913.5
5	${\mathrm{T}}_4$ → ${\mathrm{C}}_3^1$ + ${\mathrm{H}}_2\mathrm{O}$	133.5	−12.8	−9.8	−9.9	−9.3	−10.11	−928.3
6	${\mathrm{T}}_5$ → ${\mathrm{C}}_4^1$ + ${\mathrm{H}}_2\mathrm{O}$	145.7	−8.8	−0.8	0.2	−2.4	−3.3	−828.0
7	${\mathrm{T}}_6$ → ${\mathrm{C}}_5^1$ + ${\mathrm{H}}_2\mathrm{O}$	147.2	−7.3	−3.4	−3.0	−4.0	−4.3	−830.2
8	${\mathrm{T}}_7$ → ${\mathrm{C}}_6^1$ + ${\mathrm{H}}_2\mathrm{O}$	145.8	−11.7	−18.6	−21.1	−14.3	−13.2	−807.2
9	${\mathrm{T}}_5$ → ${\mathrm{C}}_3^2$ + ${\mathrm{H}}_2\mathrm{O}$	147.8	−18.8	−13.0	−10.6	−17.7	−17.8	−884.9
10	${\mathrm{T}}_6$ → ${\mathrm{C}}_4^2$ + ${\mathrm{H}}_2\mathrm{O}$	146.0	−20.5	−24.7	−26.5	−21.4	−20.9	−739.1
11	${\mathrm{T}}_7$ → ${\mathrm{C}}_5^2$ + ${\mathrm{H}}_2\mathrm{O}$	146.7	−19.4	−30.8	−34.6	−23.8	−22.7	−931.1
12	${\mathrm{T}}_8$ → ${\mathrm{C}}_6^2$ + ${\mathrm{H}}_2\mathrm{O}$	146.5	−18.1	−20.0	−21.1	−18.5	−17.2	−837.3

^a The energy barrier for the oligomerization. ^b The exothermicity for the oligomerization. ^c The free energy change of the oligomerization at 298 and 450 K. ^d The entropy change of the oligomerization at 298 and 450 K. ^e Imaginary frequencies obtained from first-principles based calculations for confirmation of the transition states.