By Béatrice Moulin, Fabrice Salles, Sandrine Bourrelly, Philip L. Llewellyn, Thomas Devic, Patricia Horcajada, Christian Serre, Guillaume Clet, Jean-Claude Lavalley, Marco Daturi, Guillaume Maurin and Alexandre Vimont DOI: 10.1016/j.micromeso.2014.04.025 Highlights IR and modelling approaches for specify the dual interaction of propyne in MIL-53. Halogen atom acts as basic site toward propyne in functionalized MOFs. FreeRead more