Table 3.

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

Entry	Reactions	ΔEact a	ΔE b	ΔG298K c	ΔG450K c	ΔH298K d	ΔH450K d	If e
1	${\mathrm{T}}_1$ + ${\mathrm{T}}_1$ → ${\mathrm{T}}_2$ + ${\mathrm{H}}_2\mathrm{O}$	159.2	−2.4	−11.9	−16.7	−2.9	−2.1	−997.8
2	${\mathrm{T}}_1$ + ${\mathrm{T}}_2$ → ${\mathrm{T}}_3$ + ${\mathrm{H}}_2\mathrm{O}$	152.2	−4.0	−11.8	−16.1	−3.8	−3.2	−864.3
3	${\mathrm{T}}_1$ + ${\mathrm{T}}_3$ → ${\mathrm{T}}_4$ + ${\mathrm{H}}_2\mathrm{O}$	150.5	−4.6	−10.9	−14.2	−4.7	−4.1	−876.6
4	${\mathrm{T}}_1$ + ${\mathrm{T}}_3$ → ${\mathrm{T}}_3^1$ + ${\mathrm{H}}_2\mathrm{O}$	153.1	−2.5	0.0	0.0	0.7	0.6	−852.4
5	${\mathrm{T}}_1$ + ${\mathrm{T}}_4$ → ${\mathrm{T}}_5$ + ${\mathrm{H}}_2\mathrm{O}$	152.0	−4.0	−27.3	−37.3	−8.3	−6.8	−847.8
6	${\mathrm{T}}_1$ + ${\mathrm{T}}_5$ → ${\mathrm{T}}_6$ + ${\mathrm{H}}_2\mathrm{O}$	152.3	−4.3	−20.4	−27.6	−6.6	−5.7	−843.3
7	${\mathrm{T}}_1$ + ${\mathrm{T}}_6$ → ${\mathrm{T}}_7$ + ${\mathrm{H}}_2\mathrm{O}$	154.9	0.8	−6.2	−9.5	−0.3	0.5	−947.3
8	${\mathrm{T}}_1$ + ${\mathrm{C}}_3$ → ${\mathrm{C}}_3^1$ + ${\mathrm{H}}_2\mathrm{O}$	155.9	−4.8	−18.7	−25.2	−6.4	−5.4	−803.1
9	${\mathrm{T}}_1$ + ${\mathrm{C}}_4$ → ${\mathrm{C}}_4^1$ + ${\mathrm{H}}_2\mathrm{O}$	153.4	−3.4	−16.3	−21.9	−5.9	−4.8	−934.2
10	${\mathrm{T}}_1$ + ${\mathrm{C}}_5$ → ${\mathrm{C}}_5^1$ + ${\mathrm{H}}_2\mathrm{O}$	157.6	−1.5	−11.3	−16.8	−1.1	−0.3	−906.3
11	${\mathrm{T}}_1$ + ${\mathrm{C}}_6$ → ${\mathrm{C}}_6^1$ + ${\mathrm{H}}_2\mathrm{O}$	151.9	2.1	−11.2	−18.0	1.9	2.7	−859.2
12	${\mathrm{T}}_1$ + ${\mathrm{C}}_3^1$ → ${\mathrm{C}}_3^2$ + ${\mathrm{H}}_2\mathrm{O}$	155.0	−3.3	−8.4	−11.6	−2.2	−1.8	−802.5
13	${\mathrm{T}}_1$ + ${\mathrm{C}}_4^1$ → ${\mathrm{C}}_4^2$ + ${\mathrm{H}}_2\mathrm{O}$	154.0	0.6	−5.7	−9.3	1.1	1.6	−954.7
14	${\mathrm{T}}_1$ + ${\mathrm{C}}_5^1$ → ${\mathrm{C}}_5^2$ + ${\mathrm{H}}_2\mathrm{O}$	157.1	−14.5	−31.2	−37.0	−20.5	−19.0	−841.3
15	${\mathrm{T}}_1$ + ${\mathrm{C}}_6^1$ → ${\mathrm{C}}_6^2$ + ${\mathrm{H}}_2\mathrm{O}$	156.2	5.0	−10.8	−17.6	2.0	3.4	−760.5

^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.