title: Non-covalent Interactions of CO₂ with Functional Groups of Metal-Organic Frameworks from a CCSD(T) Scheme Applicable to Large Systems.
abstract: 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.
authors.affiliation: 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.
authors.forename: Konstantinos D
authors.initials: KD
authors.lastname: Vogiatzis
authors.affiliation: Institute of Physical Chemistry, Karlsruhe Institute of Technology , Fritz-Haber-Weg 2, D-76131 Karlsruhe, Germany.
authors.forename: Wim
authors.initials: W
authors.lastname: Klopper
authors.affiliation: Institute of Chemistry, Chemnitz University of Technology , Strasse der Nationen 62, D-09111 Chemnitz, Germany.
authors.forename: Joachim
authors.initials: J
authors.lastname: Friedrich