Figure 5.
(a,b) Definition of the distortion angles. (a) The twisting angle α between two template planes is defined using c-P12·(T6)2 as an example. Four atoms on the porphyrin ring (red) are chosen to form three vectors a⃗ , b⃗ , and c⃗, with a⃗ and c⃗ lying approximately parallel to each other when the molecule does not exhibit any twist. α is the torsional angle defined by the four atoms and is the angle between the planes formed by a⃗, b⃗ and b⃗, c⃗. α represents the twisting angle from a planar position. (b) The bending angle β is illustrated using c-P12·(T8)2 as an example. Four atoms (red) are chosen as shown. Two angles ϕ and δ are calculated, where β = ϕ + δ describes the deviation from a planar position. Simulations were carried out with octyloxy side chains, which are omitted in the diagram for clarity. (c–f) Area normalized histogram of twisting angle α (blue) and bending angle β (red) for (c) c-P10·(T5)2, (d) c-P10·(T6)2, (e) c-P12·(T6)2, (f) c-P12·(T8)2. Molecular dynamics simulation carried out using HyperChem at 300 K for 500 ps, as described in detail in the text.