## 摘要

Fourier-transform microwave spectroscopy has been applied for the ^{13}C/^{18}O-substituted tropolone to observe tunneling-rotation transitions as well as pure rotational transitions. The tunneling-rotation transitions were observed between the ^{13}C-4 and -6 forms as well as between ^{13}C-3 and -7, between ^{13}C-1 and -2, and between ^{18}O-8 and -9 (we denote these tunneling pairs as ^{13}C-46, etc., below) although they have an asymmetric tunneling potential due to the difference in the zero point energy (ZPE). From the observed tunneling splittings ΔE_{ij} (0.9800-1.6824 cm^{−1}), the differences in ZPE Δ_{ij} for the ^{13}C-46, -37, -12, and ^{18}O-89 species are derived to be −0.1104, 0.5652, −1.3682, and 1.3897 cm^{−1} to agree well with the DFT calculation. The state mixing ratio of the tunneling states decreases drastically from (44%:56%) to (8.7%:91.3%) for ^{13}C-46 and ^{18}O-89 with an increase in the asymmetry Δ_{ij} of the tunneling potential function. The observed tunneling-rotation interaction constants F_{ij} decrease from 16.001 to 9.224 cm^{−1} as the differences in ZPE Δ_{ij} increase, while the diagonal tunneling-rotation interaction constants F_{u} increase from 1.767 to 13.70 cm^{−1}, explained well by the mixing ratio of the tunneling states.

原文 | English |
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文章編號 | 214311 |

期刊 | Journal of Chemical Physics |

卷 | 160 |

發行號 | 21 |

DOIs | |

出版狀態 | Published - 7 6月 2024 |

## 指紋

深入研究「Fourier transform microwave spectroscopy of the^{13}C- and

^{18}O-substituted tropolone. Proton tunneling effect for the isotopic species with the asymmetric potential wells」主題。共同形成了獨特的指紋。