Pala et al Description of data
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Full calculated data for all structures reported in Tables 1 and 2 of the associated paper.  A MestReNova 9.0.1 manipulatable file of the 1H, 13C, 31P and 19F spectra for TPMP and compounds 1-29 (and the corresponding pdf).  These compounds were prepared by Laura Pala (now Dr, as part of her PhD research), Dr Stefan Warrington and Dr Stuart Caldwell in the laboratory of Prof. Richard C. Hartley, University of Glasgow. The calculations were carried out by Dr Hans Martin Senn, University of Glasgow.

Energies.xlsx (Microsoft Excel xlsx format):
Energy data used for the calculation of free energies of transfer (Table 2) and pKa values (Table 1).
 
Cartesian coordinates (in Xmol xyz format) for all optimised structure are included with individual files for each structure labeled with the structural formula and the solvent as appropriate (Table 2).  The structures that do not state a solvent were those used for pKa calculations (Table 1). 

PalaNMR.mnova is a MestReNova 9.0.1 manipulatable file of the 1H, 13C, 31P and 19F spectra for TPMP and compounds 1-29. 

PalaNMR.pdfs is a non-manipulatable pdf of the 1H, 13C, 31P and 19F spectra for TPMP and compounds 1-29.