title: Influence of 1,2-alkanediols on the structure of their intercalates with strontium phenylphosphonate solved by molecular simulation and experimental methods.
abstract: Strontium phenylphosphonate intercalates with 1,2-diols (from 1,2-ethanediol to 1,2-hexanediol) were synthesized and characterized by X-ray diffraction, thermogravimetry, chemical analysis, and molecular simulation methods. Prepared samples exhibit a very good stability at ambient conditions. Structural arrangement calculated by simulation methods suggested formation of cavities surrounded by six benzene rings. Each cavity contained one molecule of diol and one molecule of water for the 1,2-ethanediol to 1,2-butanediol intercalates. In the case of 1,2-pentanediol two types of cavities alternated: one with diol molecules and another one with two water molecules. In the 1,2-hexanediol intercalate the benzene rings created two types of cavities containing one or two diol molecules, respectively, and this conformational variability led to a more disordered arrangement with respect to the models with shorter alkyl chains. Coordination of the oxygen atoms of the diols to the strontium atoms of the host follows the same pattern for all 1,2-diol intercalates except the 1,2-hexanediol intercalate, where these oxygen atoms can be mutually exchanged at their positions. The calculated basal spacings and structural models are in good agreement with experimental basal spacings obtained from X-ray powder diffraction and with other experimental results.
authors.affiliation: Institute of Macromolecular Chemistry, Academy of Sciences of the Czech Republic, Heyrovsky Sq. 2, 162 06, Prague 6, Czech Republic.|Joint Laboratory of Solid State Chemistry, Studentská 95, 532 10, Pardubice, Czech Republic.
authors.forename: Jan
authors.initials: J
authors.lastname: Svoboda
authors.affiliation: Institute of Macromolecular Chemistry, Academy of Sciences of the Czech Republic, Heyrovsky Sq. 2, 162 06, Prague 6, Czech Republic.|Joint Laboratory of Solid State Chemistry, Studentská 95, 532 10, Pardubice, Czech Republic.
authors.forename: Klára
authors.initials: K
authors.lastname: Melánová
authors.affiliation: Institute of Macromolecular Chemistry, Academy of Sciences of the Czech Republic, Heyrovsky Sq. 2, 162 06, Prague 6, Czech Republic.|Joint Laboratory of Solid State Chemistry, Studentská 95, 532 10, Pardubice, Czech Republic.
authors.forename: Vítězslav
authors.initials: V
authors.lastname: Zima
authors.affiliation: Joint Laboratory of Solid State Chemistry, Studentská 95, 532 10, Pardubice, Czech Republic.|Faculty of Chemical Technology, University of Pardubice, 532 10, Pardubice, Czech Republic.
authors.forename: Ludvík
authors.initials: L
authors.lastname: Beneš
authors.affiliation: Faculty of Mathematics and Physics, Charles University in Prague, Ke Karlovu 3, 121 16, Prague 2, Czech Republic.
authors.forename: Milan
authors.initials: M
authors.lastname: Pšenička
authors.affiliation: Faculty of Mathematics and Physics, Charles University in Prague, Ke Karlovu 3, 121 16, Prague 2, Czech Republic.
authors.forename: Miroslav
authors.initials: M
authors.lastname: Pospíšil
authors.affiliation: Faculty of Mathematics and Physics, Charles University in Prague, Ke Karlovu 3, 121 16, Prague 2, Czech Republic. kovar@karlov.mff.cuni.cz.
authors.forename: Petr
authors.initials: P
authors.lastname: Kovář
keywords: 1,2 diols; Intercalation; Molecular simulations; Strontium phenylphosphonate