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Thermodynamic and kinetic control on the formation of two novel metal-organic frameworks based on the Er(III) ion and the asymmetric dimethylsuccinate ligand.

Inorganic chemistry (2010-05-01)
María C Bernini, Victor A de la Peña-O'Shea, Marta Iglesias, Natalia Snejko, Enrique Gutierrez-Puebla, Elena V Brusau, Griselda E Narda, Francesc Illas, M Angeles Monge
ABSTRACT

Two new layered polymeric frameworks have been synthesized under different hydrothermal conditions and characterized by single-crystal X-ray diffraction, thermal analysis, and variable temperature-Fourier Transform Infrared Spectroscopy (VT-FTIR). The compound I, with formula [Er(2)(dms)(3)(H(2)O)(4)], has a triclinic cell with parameters a = 5.8506 A, b = 9.8019 A, c = 11.9747 A, alpha = 70.145 degrees , beta = 80.234 degrees , and gamma = 89.715 degrees , and the compound II, [Er(2)(dms)(3)(H(2)O)], is monoclinic and its cell parameters are a = 11.1794 A, b = 18.2208 A, c = 12.7944 A, beta = 112.4270 degrees , where dms = 2,2-dimethylsuccinate ligand. A theoretical study including energy calculations of the dms conformers was carried out at the Density Functional Theory (DFT-B3LYP) level of theory, using the 6-311G* basis set. Further calculations of the apparent formation energies of I and II crystalline structures were performed by means of the periodic density functional theory, using DF plane-waves. The analysis of the structural features, theoretical relative stabilities, and the influence of synthesis conditions are presented here. The heterogeneous catalytic activity of the new compounds is tested and reported.

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Sigma-Aldrich
2,2-Dimethylsuccinic acid, 99%