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

0466092 - ÚMCH 2017 RIV US eng J - Journal Article
Svoboda, Jan - Melánová, Klára - Zima, Vítězslav - Beneš, L. - Pšenička, M. - Pospíšil, M. - Kovář, P.
Influence of 1,2-alkanediols on the structure of their intercalates with strontium phenylphosphonate solved by molecular simulation and experimental methods.
Journal of Molecular Modeling. Roč. 22, č. 6 (2016), s. 1-9, č. článku 143. ISSN 1610-2940. E-ISSN 0948-5023
R&D Projects: GA ČR(CZ) GA14-13368S
Institutional support: RVO:61389013
Keywords : 1,2 diols * molecular simulations * strontium phenylphosphonate * intercalation
Subject RIV: CA - Inorganic Chemistry
Impact factor: 1.425, year: 2016

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. 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.
Permanent Link: http://hdl.handle.net/11104/0264522