Chirped pulse Fourier-transform microwave spectroscopy of alcohol and water tetramers
Chirped pulse Fourier-transform microwave spectroscopy of alcohol and water tetramers
复制标题
乙醇和水四聚体的啁啾脉冲傅里叶变换微波光谱
DOI：
10.1039/d2cp05022f
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发表时间：
2023
影响因子：
3.3
通讯作者：
Blake, G. A.
中科院分区：
文献类型：
--
作者：
Dutton, S. E.;Mastin, E. M.;Blake, G. A.
为了建立液体混合物中乙醇：水微聚集的定量模型，本工作采用啁啾脉冲傅里叶变换微波光谱法表征了纯乙醇和混合乙醇：水四聚体的能量景观和结构。每种类型的四聚体的许多构象是可用的，和那些具有足够强的偶极矩的实验研究。这种分析认为，但没有明确地适合，分裂的旋转状态，由于内部旋转的甲基基团存在，以及利用同位素取代实验，以验证观察到的构象变化。所列结果的影响包括微聚集结构的稳定性的建议，而不是均匀混合的集群，通知未来的工作表征更大的集群和任何潜在的氢键网络在发挥作用的建模。
In an effort to build towards quantitative models of alcohol:water microaggregation in liquid mixtures, the present works characterizes the energy landscape and structures of pure ethanol and mixed ethanol:water tetramers using Chirped Pulse Fourier-transform Microwave spectroscopy. Many conformers of each type of tetramer are available, and those with sufficiently strong dipole moments are experimentally examined. This analysis considers, but does not explicitly fit, the splitting of rotational states due to internal rotation of the methyl groups present, as well as utilizes isotopic substitution experiments to verify the conformer variations observed. Implications of the listed results include a suggestion of the stability of micro-aggregated structures as opposed to homogeneously mixed clusters, informing future work on characterization of larger clusters and any potential modeling of the hydrogen bond network at play.