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Using a first-principle methodology, we investigate the stable structures of the nonreactive and reactive clusters formed between Zn 2+ -triazoles ([Zn 2+ -Tz]) clusters and CO 2 and/or H 2 O. In sum, we characterized two modes of bonding of [Zn 2+ -Tz] with CO 2 /H 2 O: the interaction is established through (i) a covalent bond between Zn 2+ of [Zn 2+ -Tz] and oxygen atoms of CO 2 or H 2 O and (ii) hydrogen bonds through N-H or C-H of [Zn 2+ -Tz] and oxygen atoms of H 2 O or CO 2 , N-H···O. We also identified intramolecular proton transfer processes induced by complexation. Indeed, water drastically changes the shape of the energy profiles of the tautomeric phenomena through strong lowering of the potential barriers to tautomerism. The comparison to [Zn 2+ -Im] subunits formed with Zn 2+ and imidazole shows that the efficiency of Tz-based compounds for CO 2 capture and uptake is due to the incorporation of more accessible nitrogen donor sites in Tzs compared to imidazoles. Since [Zn 2+ -Tz] clusters are subunits of an organometallic nanoporous materials and Zn-proteins, our data are useful for deriving force fields for macromolecular simulations of these materials. Our work also suggests the consideration of traces of water to better model the CO 2 sequestration and reactivity on macromolecular entities such as pores or active sites.

Complexes of Zn(II)–Triazoles with CO2 and H2O: Structures, Energetics, and Applications

Complexes of Zn(II)–Triazoles with CO₂ and H₂O: Structures, Energetics, and Applications