Lin L.-C.Kim J.Kong X.Scott E.McDonald T.M.Long J.R.Reimer J.A.Smit B.LI-CHIANG LIN2022-05-242022-05-242013https://www.scopus.com/inward/record.uri?eid=2-s2.0-84876217879&doi=10.1002%2fanie.201300446&partnerID=40&md5=23a0d6d5a73d9d675bbe1e2e5216212ehttps://scholars.lib.ntu.edu.tw/handle/123456789/611526Hopping along: 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. Copyright ? 2013 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.Carbon dioxide captureChemical shift anisotropyMetal organic frameworkMetal sitesMolecular simulationsNMR chemical shiftsChemical shiftCrystalline materialsDynamicsMetalsNuclear magnetic resonance spectroscopyCarbon dioxidecarbon dioxideorganometallic compoundarticlechemical structurechemistrynuclear magnetic resonance spectroscopythermodynamicsCarbon DioxideMagnetic Resonance SpectroscopyModels, MolecularOrganometallic CompoundsThermodynamicsjournal article10.1002/anie.2013004462-s2.0-84876217879