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Non-covalent Interactions of CO2 with Functional Groups of Metal–Organic Frameworks from a CCSD(T) Scheme Applicable to Large Systems

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† Department of Chemistry, University of Minnesota, 207 Pleasant Street Southeast, Minneapolis, Minnesota 55455-0431, United States
‡ Institute of Physical Chemistry, Karlsruhe Institute of Technology, Fritz-Haber-Weg 2, D-76131 Karlsruhe, Germany
§ Institute of Chemistry, Chemnitz University of Technology, Strasse der Nationen 62, D-09111 Chemnitz, Germany
*Fax: +49 (0) 371 531-839415. E-mail: [email protected]
Cite this: J. Chem. Theory Comput. 2015, 11, 4, 1574–1584
Publication Date (Web):February 18, 2015
https://doi.org/10.1021/ct5011888
Copyright © 2015 American Chemical Society
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Abstract

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The strength of interactions between CO2 and 23 building blocks of metal–organic frameworks are reported in this paper. This theoretical study is based on an incremental, explicitly correlated coupled-cluster scheme with interference effects. This scheme allows the accurate calculation of molecular complexes such as zinc acetate (32 non-hydrogen atoms) at the CCSD(T) level, close to the basis set limit. Higher CO2 affinity for complexes with nitrogen-containing heterocycles is predicted from the calculated interaction energies. The good agreement between the interaction energies obtained from the CCSD(T) scheme and DFT-D3 is discussed.

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DFT energies, absolute correlation energies (in hartrees), and geometry coordinates for the test sets presented here. This material is available free of charge via the Internet at http://pubs.acs.org.

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