Comprehensive Analysis of Deuterium Isotope Effects on Ionic H3O+…π Interactions Using Multi‐Component Quantum Mechanics Methods,Journal of Computational Chemistry

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Comprehensive Analysis of Deuterium Isotope Effects on Ionic H3O+…π Interactions Using Multi‐Component Quantum Mechanics Methods
Journal of Computational Chemistry ( IF 3.4 ) Pub Date : 2024-12-20 , DOI: 10.1002/jcc.70000
Taro Udagawa, Yusuke Kanematsu, Takayoshi Ishimoto, Masanori Tachikawa

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.

更新日期：2024-12-20

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