title: Thermodynamic and kinetic control on the formation of two novel metal-organic frameworks based on the Er(III) ion and the asymmetric dimethylsuccinate ligand.
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.
authors.affiliation: Instituto de Ciencia de Materiales de Madrid, CSIC, Madrid, Spain.
authors.forename: María C
authors.initials: MC
authors.lastname: Bernini
authors.forename: Victor A
authors.initials: VA
authors.lastname: de la Peña-O'Shea
authors.forename: Marta
authors.initials: M
authors.lastname: Iglesias
authors.forename: Natalia
authors.initials: N
authors.lastname: Snejko
authors.forename: Enrique
authors.initials: E
authors.lastname: Gutierrez-Puebla
authors.forename: Elena V
authors.initials: EV
authors.lastname: Brusau
authors.forename: Griselda E
authors.initials: GE
authors.lastname: Narda
authors.forename: Francesc
authors.initials: F
authors.lastname: Illas
authors.forename: M Angeles
authors.initials: MA
authors.lastname: Monge
mesh_terms: D003198:Computer Simulation; D018360:Crystallography, X-Ray; D004871:Erbium / Q000737:chemistry*; D007477:Ions / Q000737:chemistry; D007700:Kinetics; D008024:Ligands; D008958:Models, Molecular; D009942:Organometallic Compounds / Q000138:chemical synthesis* / Q000737:chemistry; D013386:Succinates / Q000737:chemistry*; D013816:Thermodynamics
chemical_list: D007477:Ions; D008024:Ligands; D009942:Organometallic Compounds; D013386:Succinates; C473110:2,2-dimethylsuccinic acid; D004871:Erbium