Ferrocene is strongly adsorbed by the highly porous metal-organic framework compound [Al(OH)(bdc)l], (MIL-53; bdc = 1,4-benzenedicarboxylate). The structure of the crystalline phase {[Fe(eta5-C5H5)2][Al(OH)(bdc)]2}x, was determined by X-ray powder diffraction and Rietveld methods. The ferrocene molecules are arranged in a 1D chain-like fashion and their cyclopentadienyl rings are oriented almos...

Anne Boutin,† François-Xavier Coudert,‡ Marie-Anne Springuel-Huet,§ Alexander V. Neimark,‡,| Gérard Férey,⊥ and Alain H. Fuchs*,‡ Chemistry Department, École Normale Supérieure, CNRS and UniV. Pierre et Marie Curie, 24 rue Lhomond, 75231 Paris cedex 05, France, CNRS, Chimie ParisTech and UniV. Pierre et Marie Curie, 11 rue Pierre et Marie Curie, 75005 Paris, France, Laboratoire de Chimie de la ...

Polar metal-organic frameworks have potential applications as functional non-linear optical, piezoelectric, pyroelectric and ferroelectric materials. Using second harmonic generation microscopy we found that fluoride doping of the microporous iron(iii) terephthalate MOF MIL-53(Fe) induces a polar organization in its structure, which was not previously detected with XRD. The polar order is only ...

A force field is proposed for the flexible metal-organic framework MIL-53(Al), which is calibrated using density functional theory calculations on nonperiodic clusters. The force field has three main contributions: an electrostatic term based on atomic charges derived with a modified Hirshfeld-I method, a van der Waals (vdW) term with parameters taken from the MM3 model, and a valence force fie...

Metal organic framework (MOF) materials have attracted great attention due to their well-ordered and controllable pores possessing of prominent potentials for gas molecule sorption and separation performances. Organizing the MOF crystals to a continuous membrane with a certain scale will better exhibit their prominent potentials. Reports in recent years concentrate on well grown MOF membranes o...

Simulation of gas adsorption in flexible porous materials is still limited by the slow progress in the development of flexible force fields. Moreover, the high computational cost of such flexible force fields may be a drawback even when they are fully developed. In this work, molecular simulations of gas adsorption and diffusion of carbon dioxide and methane in NH2-MIL-53(Al) are carried out us...

In this study, we report the successful synthesis of a novel Al-based MOF/polybenzoxazine nanocomposite by facile and green approach via thermally induced ring-opening polymerization (ROP). Structural thermal characterization synthesized was accomplished using FTIR, XRD, BET TGA, DSC techniques, respectively. The Al-MOF showed catalytic activity in ROP good stability compared to non-catalyzed s...