Reference data for isolated eugenol
收藏DataCite Commons2026-02-12 更新2026-05-07 收录
下载链接：
https://amsacta.unibo.it/id/eprint/8796
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资源简介：
This dataset contains the computational and spectroscopic data supporting the investigation of the rotational spectrum of eugenol (2-methoxy-4-(prop-2-en-1-yl)phenol).
The conformational space is explored using density functional theory (DFT) at the B3LYP-D3(BJ)/6-31G(d) and B3LYP-D3(BJ)/def2-TZVP level of calculations.
Twelve non-equivalent minima are characterized, as well as the interconversion pathways between the hydrogen-bonded forms.
All the computational output files are provided.
The R-mub-type spectra of three hydrogen-bonded species (HB) with either an extended (E) or folded (F) orientation of the allyl frame are assigned in the experimental free-jet absorption Stark-modulated spectrum: HB-E1, HB-F, HB-E2.
For the global minimum (HB-E1), previously reported microwave data (3–18 GHz) are taken into account.
All the input and output fitting files in the Watson's S-reduction and the I-r representation are provided.
提供机构：
University of Bologna
创建时间：
2026-02-12
