Deuterium isotope effects on interaction energies and geometrical parameters in several H3O+(D3O+)…ene and H3O+(D3O+)…yne complexes, which involve O-H(D)…π interactions, have been analyzed using the MP2 level of the multi-component molecular orbital method (MC_MP2), which can incorporate the nuclear quantum effects of light nuclei, such as protons and deuterons. The MC_MP2 calculations revealed that D3O+ replacement reduced the interaction energies of the complexes and induced changes in geometrical parameters. In addition, natural energy decomposition analysis (NEDA) revealed a strong correlation between the H/D isotope effects on the H/D…π distances and on each energy component.
Keywords: H/D isotope effects; OH…π interaction; natural energy decomposition analysis; nuclear quantum effects.
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