903272.fig.007a
(a)
903272.fig.007b
(b)
903272.fig.007c
(c)
Figure 7: Optimized structures for the dodecyltrimethylammonium. The structure (a) refers to the molecule without the Br counterion, while (b) considers the interaction with bromine. The structure (c) refers to the structure of the hydrated headgroup with the counterion.