Non-covalent interactions of CO2 with functional groups of metal-organic frameworks from a CCSD(T) scheme applicable to large systems

Konstantinos D. Vogiatzis, Wim Klopper, Joachim Friedrich

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22 Scopus citations

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.

Original languageEnglish (US)
Pages (from-to)1574-1584
Number of pages11
JournalJournal of Chemical Theory and Computation
Volume11
Issue number4
DOIs
StatePublished - Apr 14 2015

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