Molekulární modelování podvojných vrstevnatých hydroxidů interkalovaných malými organickými anionty

Abstract

Title: Molecularmodeling of layered double hydroxides intercalated with small organic anions Author: Petr Kovdr Department: Department of Chemical Physics and Optics Supervisor: RNDr. Miroslav Pospisil, Ph.D. Supervisor's e-mail address:pospisil@karlov.mff.cuni.cz Abstract: The samples of Zru-Al2 and Mg4-Al2 layered double hydroxides (LDHs) intercalated with benzoate anions and its derivatives (p-methylbenzoate and p-bromobenzoate) were prepared and characterized by powder X-ray diffraction, chemical analysis and thermogravimetry. The interlayer arrangement was calculated by molecular modeling combined with X-ray diffraction. Molecular mechanics and classical molecular dynamics were carried out in C&rius2 modeling environment. In the case of LDH intercalated with benzoate the guests adopt as the best a parquet arrangement in the interlayer space. The addition of CH3 groups and Br atoms in the p-positions of the benzoate ring causes a disorientation of the guests. The interlayer water molecules are located in the planes with COO"groups near the LDH layers. The strategy leading to solving of interlayer arrangement of LDH (LDH layers were kept as rigid units during the energy minimization and NVT statistical ensemble was used during the dynamics simulations) was successfully applicated in the case of LDH...

Title: Molecularmodeling of layered double hydroxides intercalated with small organic anions Author: Petr Kovdr Department: Department of Chemical Physics and Optics Supervisor: RNDr. Miroslav Pospisil, Ph.D. Supervisor's e-mail address:pospisil@karlov.mff.cuni.cz Abstract: The samples of Zru-Al2 and Mg4-Al2 layered double hydroxides (LDHs) intercalated with benzoate anions and its derivatives (p-methylbenzoate and p-bromobenzoate) were prepared and characterized by powder X-ray diffraction, chemical analysis and thermogravimetry. The interlayer arrangement was calculated by molecular modeling combined with X-ray diffraction. Molecular mechanics and classical molecular dynamics were carried out in C&rius2 modeling environment. In the case of LDH intercalated with benzoate the guests adopt as the best a parquet arrangement in the interlayer space. The addition of CH3 groups and Br atoms in the p-positions of the benzoate ring causes a disorientation of the guests. The interlayer water molecules are located in the planes with COO"groups near the LDH layers. The strategy leading to solving of interlayer arrangement of LDH (LDH layers were kept as rigid units during the energy minimization and NVT statistical ensemble was used during the dynamics simulations) was successfully applicated in the case of LDH...