Computational evaluation of the impact of incorporated nitrogen and oxygen heteroatoms on the affinity of polyaromatic ligands for carbon dioxide and methane in metal–organic frameworks

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Computational evaluation of the impact of incorporated nitrogen and oxygen heteroatoms on the affinity of polyaromatic ligands for carbon dioxide and methane in metal–organic frameworks

Density functional theory is employed to explore the binding of carbon dioxide and methane in a series of isoreticular metal–organic frameworks, with particular emphasis on understanding the impact of directly incorporated nitrogen and oxygen heteroatoms on the affinity of the ligand for CO2 and CH4...

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Bibliographic Details
Main Authors:	Henley, Alice, Lennox, Matthew J., Easun, Timothy L., Moreau, Florian, Schröder, Martin, Besley, Elena
Format:	Article
Published:	American Chemical Society 2016
Online Access:	https://eprints.nottingham.ac.uk/39695/

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