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Mg-Al layered double hydroxide intercalated with porphyrin anions: molecular simulations and experiments
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SYSNO ASEP 0342600 Document Type J - Journal Article R&D Document Type Journal Article Subsidiary J Článek ve WOS Title Mg-Al layered double hydroxide intercalated with porphyrin anions: molecular simulations and experiments Author(s) Kovář, P. (CZ)
Pospíšil, M. (CZ)
Káfuňková, Eva (UACH-T)
Lang, Kamil (UACH-T) SAI, RID, ORCID
Kovanda, F. (CZ)Source Title Journal of Molecular Modeling. - : Springer - ISSN 1610-2940
Roč. 16, č. 2 (2010), s. 223-233Number of pages 11 s. Language eng - English Country CZ - Czech Republic Keywords layered double hydroxide ; porphyrin ; molecular simulations Subject RIV CA - Inorganic Chemistry R&D Projects GA203/06/1244 GA ČR - Czech Science Foundation (CSF) KAN100500651 GA AV ČR - Academy of Sciences of the Czech Republic (AV ČR) CEZ AV0Z40320502 - UACH-T (2005-2011) UT WOS 000273668800007 DOI 10.1007/s00894-009-0537-7 Annotation Molecular modeling in combination with powder X-ray diffraction (XRD) provided new information on the organization of the interlayer space of Mg-Al layered double hydroxide (LDH) containing intercalated porphyrin anions [5,10,15,20-tetrakis(4-sulfonatophenyl)porphyrin (TPPS)]. Anion-exchange and rehydration procedures were used for the preparation of TPPS-containing LDH with an Mg/Al molar ratio of 2. Molecular modeling was carried out in the Cerius(2) and Materials Studio modeling environment. Three types of models were created in order to simulate the experimental XRD patterns of LDH intercalates with a TPPS loading of 70-80% with respect to the theoretical anion exchange capacity (AEC). The models represent single-phase systems with a 100% TPPS loading in the interlayer space (Type 1) and models represent the coexistence of two phases corresponding to the total exchange from 75 to 92% (Type 2). Workplace Institute of Inorganic Chemistry Contact Jana Kroneislová, krone@iic.cas.cz, Tel.: 311 236 931 Year of Publishing 2011
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