Understanding CO2 dynamics in metal-organic frameworks with open metal sites
Journal
Angewandte Chemie - International Edition
Journal Volume
52
Journal Issue
16
Pages
4410-4413
Date Issued
2013
Author(s)
Abstract
Hopping 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.
Subjects
Carbon dioxide capture
Chemical shift anisotropy
Metal organic framework
Metal sites
Molecular simulations
NMR chemical shifts
Chemical shift
Crystalline materials
Dynamics
Metals
Nuclear magnetic resonance spectroscopy
Carbon dioxide
carbon dioxide
organometallic compound
article
chemical structure
chemistry
nuclear magnetic resonance spectroscopy
thermodynamics
Carbon Dioxide
Magnetic Resonance Spectroscopy
Models, Molecular
Organometallic Compounds
Thermodynamics
Type
journal article