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Long Chen, Fenglei Cao and Huai Sun Ab initio study of the π–π interactions between CO2 and benzene, pyridine, and pyrrole International Journal of Quantum Chemistry 113

Version of Record online: 24 MAY 2013 | DOI: 10.1002/qua.24444

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The climatic effects of rising atmospheric levels of carbon have motivated extensive research into carbon sequestration using porous metal organic frameworks (MOFs). Weak intermolecular interactions between carbon dioxide (CO2) and MOFs largely determine their carbon uptake. This work studies these interactions between CO2 and aromatic species representing common building blocks of MOFs and finds an interesting correlation to molecular aromaticity. The results suggest design of efficient MOFs through use of linkers with enhanced aromaticity.

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