• THERMODYNAMIC AND KINETIC CONTROL ON THE FORMATION OF TWO NOVEL MOFS BASED ON Er(III) ION AND THE ASYMMETRIC DIMETHYLSUCCINATE LIGAND

MARÍA C. BERNINI, VICTOR A. DE LA PEÑA O´SHEA, MARTA IGLESIAS, NATALIA SNEJKO, ENRIQUE GUTIERREZ-PUEBLA, ELENA V. BRUSAU, GRISELDA E. NARDA, M. A. MONGE

INORGANIC CHEMISTRY

AMER CHEMICAL SOC

Lugar: Washington, DC.; Año: 2010 vol. 49 p. 5063 - 5071

0020-1669

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 [Er2(dms)3(H2O)4], has a triclinic cell with parameters a=5.8506 A° , b=9.8019 A° , c=11.9747 A° , alpha=70.145, beta=80.234, and gamma =89.715 , and the compound II, [Er2(dms)3(H2O)], is monoclinic and its cell parameters are a=11.1794A° , b=18.2208A°, c=12.7944A° , beta=112.4270 °, 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.(VT-FTIR). The compound I, with formula [Er2(dms)3(H2O)4], has a triclinic cell with parameters a=5.8506 A° , b=9.8019 A° , c=11.9747 A° , alpha=70.145, beta=80.234, and gamma =89.715 , and the compound II, [Er2(dms)3(H2O)], is monoclinic and its cell parameters are a=11.1794A° , b=18.2208A°, c=12.7944A° , beta=112.4270 °, 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.