INVESTIGADORES
NARDA Griselda Edith
artículos
Título:
Thermodynamic and Kinetic Control on the Formation of Two Novel
Autor/es:
BERNINI, M.C.; VICTOR A. DE LA PEÑA-OSHEA; MARTA IGLESIAS; NATALIA SNEJKO; ENRIQUE GUTIERREZ-PUEBLA; ELENA V. BRUSAU; GRISELDA E. NARDA; FRANCESC ILLAS; M. ANGELES MONGE
Revista:
INORGANIC CHEMISTRY
Editorial:
AMER CHEMICAL SOC
Referencias:
Lugar: ACS; Año: 2010 vol. 49 p. 5063 - 5071
ISSN:
0020-1669
Resumen:
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 withparameters a=5.8506 A°, b=9.8019 A°, c=11.9747 A°, R=70.145, β=80.234, and γ=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°, β=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 withparameters a=5.8506 A°, b=9.8019 A°, c=11.9747 A°, R=70.145, β=80.234, and γ=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°, β=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.
