Table 2.
Tail contribution to self-assembly. The tail-tail interaction free energy (ΔEtail) for all dendrons at 5°C and 25°C is expressed in kcal/mol. ΔEtail is also decomposed further into tail-tail stacking interaction (ΔEstack) and tail-tail hydrophobic interaction (ΔEhyd).
| Dendron | ΔEtail[a] (5°C) | ΔEtail[a] (25°C) | ΔEstack[b] (5°C) | ΔEstack[b] (25°C) | ΔEhyd[c] (5°C) | ΔEhyd[c] (25°C) |
|---|---|---|---|---|---|---|
| CHE | −38.9 | −44.1 | −13.6 (35%) | −11.8 (27%) | −25.3 (65%) | −32.3 (73%) |
| PHE | −49.6 | −50.4 | −42.9 (86%) | −43.4 (86%) | −6.8 (14%) | −6.9 (14%) |
| NAP | −49.7 | −49.2 | −46.3 (93%) | −47.5 (97%) | −3.4 (7%) | −1.7 (3%) |
| ANT | −57.6 | −55.9 | −56.3 (98%) | −55.1 (98%) | −1.3 (2%) | −0.8 (2%) |
[a]
ΔEtail values are extracted from the g(r) (see SI).
[b]
ΔEstack values are evaluated from the number of stably stacked tail groups in the assemblies multiplied for the stacking interaction energies of CHE, PHE, NAP and ANT groups.46
[c]
ΔEhyd is calculated as the difference between ΔEtail and ΔEstack. All energies are expressed in kcal/mol.