Comprehensive Analysis of Deuterium Isotope Effects on Ionic H3O+…π Interactions Using Multi-Component Quantum Mechanics Methods
Corresponding Author
Taro Udagawa
Department of Chemistry and Biomolecular Science, Faculty of Engineering, Gifu University, Gifu, Japan
Correspondence:
Taro Udagawa ([email protected])
Yusuke Kanematsu ([email protected])
Search for more papers by this authorCorresponding Author
Yusuke Kanematsu
Smart Innovation Program, Graduate School of Advanced Science and Engineering, Hiroshima University, Hiroshima, Japan
Correspondence:
Taro Udagawa ([email protected])
Yusuke Kanematsu ([email protected])
Search for more papers by this authorTakayoshi Ishimoto
Smart Innovation Program, Graduate School of Advanced Science and Engineering, Hiroshima University, Hiroshima, Japan
Search for more papers by this authorMasanori Tachikawa
Graduate School of NanobioScience, Yokohama City University, Yokohama, Japan
Search for more papers by this authorCorresponding Author
Taro Udagawa
Department of Chemistry and Biomolecular Science, Faculty of Engineering, Gifu University, Gifu, Japan
Correspondence:
Taro Udagawa ([email protected])
Yusuke Kanematsu ([email protected])
Search for more papers by this authorCorresponding Author
Yusuke Kanematsu
Smart Innovation Program, Graduate School of Advanced Science and Engineering, Hiroshima University, Hiroshima, Japan
Correspondence:
Taro Udagawa ([email protected])
Yusuke Kanematsu ([email protected])
Search for more papers by this authorTakayoshi Ishimoto
Smart Innovation Program, Graduate School of Advanced Science and Engineering, Hiroshima University, Hiroshima, Japan
Search for more papers by this authorMasanori Tachikawa
Graduate School of NanobioScience, Yokohama City University, Yokohama, Japan
Search for more papers by this authorFunding: This work was supported by Japan Society for the Promotion of Science, 21H00026, 21K04991, 22H02141, 23H23026, 23K17905.
ABSTRACT
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.
Open Research
Data Availability Statement
The data that support the findings of this study are available from the corresponding author upon reasonable request.
Supporting Information
| Filename | Description |
|---|---|
| jcc70000-sup-0001-Figures.docxWord 2007 document , 1.2 MB |
Data S1. |
| jcc70000-sup-0002-Tables.docxWord 2007 document , 122.5 KB |
Data S2. |
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