Mg-Al layered double hydroxide intercalated with porphyrin anions: molecular simulations and experiments

0342600 - ÚACH 2011 RIV CZ eng J - Journal Article
Kovář, P. - Pospíšil, M. - Káfuňková, Eva - Lang, Kamil - Kovanda, F.
Mg-Al layered double hydroxide intercalated with porphyrin anions: molecular simulations and experiments.
Journal of Molecular Modeling. Roč. 16, č. 2 (2010), s. 223-233. ISSN 1610-2940. E-ISSN 0948-5023
R&D Projects: GA ČR(CZ) GA203/06/1244; GA AV ČR KAN100500651
Institutional research plan: CEZ:AV0Z40320502
Keywords : layered double hydroxide * porphyrin * molecular simulations
Subject RIV: CA - Inorganic Chemistry
Impact factor: 1.871, year: 2010

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).
Permanent Link: http://hdl.handle.net/11104/0185294