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American Chemical Society, Journal of Chemical Theory and Computation, 4(11), p. 1574-1584, 2015

DOI: 10.1021/ct5011888

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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

Journal article published in 2015 by Konstantinos D. Vogiatzis ORCID, Wim Klopper, Joachim Friedrich
This paper was not found in any repository; the policy of its publisher is unknown or unclear.
This paper was not found in any repository; the policy of its publisher is unknown or unclear.

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Abstract

The strength of interactions between CO2 and 23 building blocks of metal-organic frameworks (MOFs) are reported in this manuscript. 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.