Comprehensive Analysis of Deuterium Isotope Effects on Ionic <scp>H<sub>3</sub>O</scp><sup>+…</sup>π Interactions Using Multi‐Component Quantum Mechanics Methods
Deuterium isotope effects on interaction energies and geometrical parameters in several H<sub>3</sub>O<sup>+</sup>(D<sub>3</sub>O<sup>+</sup>)<sup>…</sup>ene and H<sub>3</sub>O+(D<sub>3</sub>O<sup>+</sup>)<sup>…</sup>yne complexes, which involve O-H(D)<sup>…</sup>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 D<sub>3</sub>O<sup>+</sup> 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<sup>…</sup>π distances and on each energy component.
Authors
- Yusuke Kanematsu (ORCID: https://orcid.org/0000-0003-3546-3198)
- Takayoshi Ishimoto (ORCID: https://orcid.org/0000-0002-7423-5561)
- Taro Udagawa (ORCID: https://orcid.org/0000-0002-4072-253X)
- Masanori Tachikawa (ORCID: https://orcid.org/0000-0002-5489-5714)
Institutions
- Hiroshima University (JP)
- Gifu University (JP)
- Yokohama City University (JP)
Publication Details
- Journal
- Journal of Computational Chemistry
- Published
- 2024-12-20
- DOI
- https://doi.org/10.1002/jcc.70000
- Primary Topic
- Inorganic Fluorides and Related Compounds
- Type
- article
- Field-Weighted Citation Impact
- 0.00
Funders
- Japan Society for the Promotion of Science