Understanding CO2 Dynamics in Metal–Organic Frameworks wit Open Metal Sites

Li-Chiang Lin, Jihan Kim, Xueqian Kong, Eric Scott, Thomas M. McDonald, Jeffrey R. Long, Jeffrey A. Reimer, and Berend Smit, Angew. Chem. Int. Ed.,  52 (16), 4410 (2013)  DOI: 10.1002/anie.201300446


Abstract: Metal–organic frameworks such as Mg-MOF-74 possess open metal sites that interact strongly with CO2. Molecular simulations reveal detailed CO2 dynamics (hops between metal sites and localized fluctuations), which can be used to accurately explain the experimentally measured 13C NMR chemical shift anisotropy pattern.

© Berend Smit 2019