Journal of Molecular Modeling, Electronic Supporting Material

Journal of Molecular Modeling, Electronic supporting material

Influence of 1,2alkanediols on the structure of their intercalates with strontium phenylphosphonate solved by molecular simulation and experimental methods.

Jan Svoboda1,a, Klára Melánová1,a, Vítězslav Zima1,a, Ludvík Beneš2a, Milan Pšenička3, Miroslav Pospíšil3, Petr Kovář3*

1 Institute of Macromolecular Chemistry, Academy of Sciences of the Czech Republic, Heyrovsky Sq. 2, 162 06 Prague 6, Czech Republic 2 Faculty of Chemical Technology, University of Pardubice, 532 10 Pardubice, Czech Republic a Present address: Joint Laboratory of Solid State Chemistry, Studentská 95, 53210 Pardubice, Czech Republic

3 Charles University in Prague, Faculty of Mathematics and Physics, Ke Karlovu 3, 121 16 Prague 2, Czech Republic

* Corresponding author: kovar @karlov.mff.cuni.cz, tel. 00420 221911245, fax. 00420221911249

Table S1 Formulas of strontium phenylphosphonate intercalated with 1,2-alkanediols together with the results of elemental and thermogravimetric analyses

Intercalate Formula of the product C [%] H [%] Total weight found/calc. found/calc. loss [%] found/calc.

Hydrate SrC6H5PO3·1.75H2O 26.11/26.18 2.72/3.11 36.5/36.56

SrPhP-12C2 SrC6H5PO3·0.5diol·0.5H2O 28.89/29.63 3.02/3.20 39/39.95

SrC6H5PO3·0.5diol·1H2O 28.89/28.72 3.02/3.44 39/40.15

1 Fig. S1 Thermogravimetric curves of the prepared intercalates.

2 Fig. S2 Powder Xray diffraction patterns of the prepared intercalates.

3 Fig. S3 Coordination of 1,2-ethanediol to strontium atoms.

Fig. S4 Coordination of 1,2-propanediol to strontium atoms.

4 Fig. S5 Atomic density profiles of the SrPhP-12C4, SrPhP-12C5, and SrPhP-12C6 intercalates in the direction perpendicular to the host layers. The peaks in atomic density profiles are not labelled mostly due to a high degree of disorder in the interlayer space and the impossibil- ity to assign the peaks to individual atoms.

5 Fig. S6 Atomic density profiles in z (left) and x (right) directions for an ordered

(SrPhP12C20.5H2O) and disordered (SrPhP-12C2-1H2O) arrangements of the diol molecules in the intercalate.

A B Fig. S7 Coordination of 1,2-pentanediol to strontium atoms with diol molecules in all trans (A) and distorted (B) conformations.

6 Fig. S8 Alternation of diol and water molecules in the SrPhP-12C3 intercalate.

Fig. S9 Alternation of diol and water molecules in the SrPhP-12C5 intercalate (shown for all- trans conformation of the 1,2-pentanediol molecule).