Direct evidence for ligand-enhanced activity of Cu(i) sites.
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ABSTRACT: Little is known about the strong mediating effect of the ligand sphere and the coordination geometry on the strength and isotopologue selectivity of hydrogen adsorption on the undercoordinated copper(i) site. Here, we explore this effect using gas-phase complexes Cu+(H2O)(H2) n (with n ≤ 3) as model systems. Cu+(H2O) attracts dihydrogen (82 kJ mol -1) more strongly than bare Cu+ (64 kJ mol -1) does. Combining experimental and computational methods, we demonstrate a high isotopologue selectivity in dihydrogen binding to Cu+(H2O), which results from a large difference in the adsorption zero-point energies (2.8 kJ mol-1 between D2
SUBMITTER: Dongmo EG
PROVIDER: S-EPMC11460435 | biostudies-literature | 2024 Sep
REPOSITORIES: biostudies-literature
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