Fig. 3. Top: Molecular structure of (a) the ether-functionalised [P(3O1)4][PF6] and (b) the non-functionalised [P5555][PF6] as obtained by X-ray diffraction. Symmetry transformations for the displayed [PF6]− anion are 1 − x, 1 − y, 1 − z for (a) and 1/2 + x, 3/2 − y, 1/2 + z for (b). The shaded atoms represent the disordering with the lower side occupation factors. The disordered atoms with the lower side occupancy factors are represented by shaded colors. Color code: C black, O red, F green, P pink, H light grey. Bottom: (c)–(f) ab initio gas phase structures labelled GS1-4 showing the minimum energy conformers of a 3-methoxypropyl side chain (cf. ESI Fig. S11 and Table S13†).
