Prediction of flexibility of metal–organic frameworks CAU-13 and NOTT-300 by first principles molecular simulations

Aurélie Ortiz (1) , Anne Boutin (2) , François-Xavier Coudert (1)

1 IRCP - Institut de Recherche de Chimie Paris
2 PASTEUR - Processus d'Activation Sélective par Transfert d'Energie Uni-électronique ou Radiatif (UMR 8640)

Based on first principles calculations, we predict and characterize the flexibility of two aluminium-based Metal–Organic Frameworks (MOFs), CAU-13 and NOTT-300. Both materials have a wine rack topology similar to that of MIL-53(Al), the archetypal breathing MOF, yet their flexibility has not been demonstrated so far.

Domaines: Chimie; Chimie théorique et/ou physique; Matériaux

Aurélie Ortiz, Anne Boutin, François-Xavier Coudert. Prediction of flexibility of metal–organic frameworks CAU-13 and NOTT-300 by first principles molecular simulations. Chemical Communications, 2014, 50 (44), pp.5867. ⟨10.1039/c4cc00734d⟩. ⟨hal-02310203⟩