Joint Laboratory of Solid State Chemistry

Pardubice, Czech Republic

Joint Laboratory of Solid State Chemistry

Pardubice, Czech Republic
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Svoboda J.,Czech Institute of Macromolecular Chemical | Svoboda J.,Joint Laboratory of Solid State Chemistry | Melanova K.,Czech Institute of Macromolecular Chemical | Melanova K.,Joint Laboratory of Solid State Chemistry | And 7 more authors.
Journal of Molecular Modeling | 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. 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. © 2016, Springer-Verlag Berlin Heidelberg.


Zima V.,Czech Institute of Macromolecular Chemical | Zima V.,Joint Laboratory of Solid State Chemistry | Melanova K.,Czech Institute of Macromolecular Chemical | Kovar P.,Charles University | And 4 more authors.
European Journal of Inorganic Chemistry | Year: 2015

Alcohol intercalated strontium phenylphosphonates were prepared by the addition of alcohols to an aqueous solution of strontium phenylphosphonate (SrPhP). These intercalates are unstable and de-intercalate spontaneously at ambient conditions. For the complete elucidation of their structure, a combination of a single-crystal X-ray diffraction and molecular modeling was used. The structure of the host layers in methanol (SrPhP·MeOH) and ethanol (SrPhP·EtOH) intercalates is composed of strontium atoms, which are eight-coordinate by oxygen atoms of the phosphonato groups and of water molecules. The structures of SrPhP·MeOH and SrPhP·EtOH differ in the orientation of the phenyl rings. The alcohol molecules reside in the cavities formed by the phenyl rings and are coordinated to the Sr atoms of the host layer through their oxygen atoms. On the basis of the structure of SrPhP·EtOH, the structures of propanol and butanol intercalates and of strontium phenylphosphonate dihydrate (SrPhP·2H2O) were modeled. The proposed model of SrPhP·2H2O, which features three kinds of water molecules, elucidates the temperature- and humidity-dependent behavior of the compound. Structures of alcohol intercalated strontium phenylphosphonates were suggested on the basis of a combination of single-crystal X-ray diffraction data and molecular modeling. Copyright © 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.


Melanova K.,Czech Institute of Macromolecular Chemical | Melanova K.,Joint Laboratory of Solid State Chemistry | Kovar P.,Charles University | Benes L.,University of Pardubice | And 6 more authors.
Journal of Colloid and Interface Science | Year: 2015

Strontium phenylphosphonate intercalates with 1,n diols (n=2-4, 6-8) having general formula SrC6H5PO3{dot operator}x(HO(CH2)nOH){dot operator}yH2O were prepared by precipitation from strontium phenylphosphonate solution and the corresponding diols. Prepared compounds exhibit a very good stability at ambient conditions. The intercalates were characterized by X-ray diffraction, thermogravimetry and elemental analysis. Thanks to the existence of free spaces among the benzene rings the diols exhibit a peculiar intercalation behavior. This behavior is explained on the basis of molecular simulation, which facilitated to elucidate the arrangement of the diol (guest) molecules in the specifically shaped space between the layers of the host material. From the structural point of view the intercalates can be divided into two subgroups: (i) intercalates with 1,2- to 1,4-diols and (ii) intercalates with 1,6- to 1,8-diols. The alkanediols of the first group are immersed in the free spaces among the benzene groups, their molecules adopt a horseshoe shape meaning cis conformation and are bonded by both of their OH groups to one host layer. The longer alkanediol chains of the second group allow anchoring to both neighboring layers of the host forming a kind of pillared structure in the interlayer space. The diol molecules are in this case bonded to the host layers by their OH groups to the oxygen atoms of the host layers and to water molecules present in the interlayer space through hydrogen bonds. The values of the basal spacing obtained from the experimental powder X-ray patterns are in a very good agreement with the basal spacing values calculated from the models. The molecular simulation of a 1,5-pentanediol intercalate, which we were not be able to synthesize, explained why this intercalate cannot be stable. © 2015 Elsevier Inc.


PubMed | Czech Institute of Macromolecular Chemical, Charles University and Joint Laboratory of Solid State Chemistry
Type: Journal Article | Journal: Journal of molecular modeling | 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. 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.


Patil D.S.,University of Pardubice | Shimakawa K.,University of Pardubice | Shimakawa K.,Gifu University | Zima V.,Czech Institute of Macromolecular Chemical | And 3 more authors.
Journal of Applied Physics | Year: 2013

Analysis of impedance spectra by a random-walk approach is proposed for the study of ionic-transport materials with a silver-containing chalcogenide glass as a case example. Through a full analysis of complex impedance spectra including the electrode polarization effect, some important physical parameters, such as the number of mobile ions in bulk and interface regions, the diffusion coefficient, etc., are extracted without using the conventional equivalent electric circuit analysis. A detailed discussion on electrode polarization, which is highly dependent on signal amplitude, is also presented. © 2013 AIP Publishing LLC.


Benes L.,University of Pardubice | Benes L.,Joint Laboratory of Solid State Chemistry | Melanova K.,Czech Institute of Macromolecular Chemical | Melanova K.,Joint Laboratory of Solid State Chemistry | And 4 more authors.
Journal of Inclusion Phenomena and Macrocyclic Chemistry | Year: 2012

The intercalation chemistry of layered α I modification of vanadyl phosphate and vanadyl phosphate dihydrate is reviewed. The focus is on neutral molecular guests and on metal cations used as guest species. The basic condition for the ability of the neutral molecules to be intercalated into vanadyl phosphate is a presence of an electron donor atom in them. The most commonly used guest compounds are those containing oxygen, nitrogen or sulfur as electron donor atoms. Regarding the molecules containing oxygen, various compounds were used as molecular guests starting from water to alcohols, ethers, aldehydes, ketones, carboxylic acids, lactones, and esters. An arrangement of the guest molecules in the interlayer space is discussed in connection with the data obtained by powder X-ray diffraction, thermogravimetry, IR and Raman spectroscopies, and solid-state NMR. In some cases, the local structure was suggested on the basis of quantum chemical calculations. Besides of those O-donor guests, also N-donor guests such as amines, nitriles and nitrogenous heterocycles and S-donor guests such as tetrathiafulvalene were intercalated into VOPO 4. Also intercalates of complexes like ferrocene were prepared. Intercalation of cations is accompanied by a reduction of vanadium(V) to vanadium(IV). In this kind of intercalation reactions, an iodide of the intercalated cation is often used as it serves both as a mild reduction agent and as a source of the intercalated species. Intercalates of alkali metals, hydronium and ammonium were prepared and characterized. In the case of lithium and sodium intercalates, a staging phenomenon was observed. These redox intercalated vanadyl phosphates undergo ion exchange reactions which are discussed from the point of the nature of cations involved in the exchange. Vanadyl phosphates in which a part of vanadium atom is replaced by other metals are also briefly reviewed. © 2012 Springer Science+Business Media B.V.


Patil D.S.,University of Pardubice | Konale M.S.,University of Pardubice | Kolar J.,University of Pardubice | Shimakawa K.,University of Pardubice | And 4 more authors.
Pure and Applied Chemistry | Year: 2015

Electrical properties of a set of lithium-ion conducting sulfide glasses with general formula 20LiI-xGa2S3-(80-x)GeS2 (x = 10, 15 and 20) is studied in the present article. The experimental data obtained using impedance spectroscopy are analyzed by means of a random-walk (RW) model assuming that the conduction takes place by a random motion of Li+ ions. The influences of added gallium on the structural network and on the conductivity of prepared glasses are also analyzed using the RW model. The results are further confirmed by Raman spectral analysis. The results obtained by the random-walk model and by a conventional equivalent electric circuit model are in a good agreement. We observed that the addition of Ga2S3 contributed to phase separation in the prepared glassy system and negatively influenced the conductivity of the studied glasses. Factors contributing to the total conductivity with respect to the amount of both LiI and Ga2S3 are also reported. © 2014 IUPAC & De Gruyter.


Svoboda J.,Czech Institute of Macromolecular Chemical | Zima V.,Czech Institute of Macromolecular Chemical | Zima V.,Joint Laboratory of Solid State Chemistry | Melanova K.,Czech Institute of Macromolecular Chemical | And 2 more authors.
Journal of Solid State Chemistry | Year: 2013

Zirconium 4-sulfophenylphosphonate is a layered material which can be employed as a host for the intercalation reactions with basic molecules. A wide range of organic compounds were chosen to represent intercalation ability of zirconium 4-sulfophenylphosphonate. These were a series of alkylamines from methylamine to dodecylamine, 1,4-phenylenediamine, p-toluidine, 1,8-diaminonaphthalene, 1-aminopyrene, imidazole, pyridine, 4,4′- bipyridine, poly(ethylene imine), and a series of amino acids from glycine to 6-aminocaproic acid. The prepared compounds were characterized by powder X-ray diffraction, thermogravimetry analysis and IR spectroscopy and probable arrangement of the guest molecules in the interlayer space of the host is proposed based on the interlayer distance of the prepared intercalates and amount of the intercalated guest molecules. © 2013 Elsevier Inc. All rights reserved.

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