观察氦纳米液滴中乙二醇与水的二聚体的瞬变结构

IF 2.9 3区化学 Q3 CHEMISTRY, PHYSICAL

Physical Chemistry Chemical Physics Pub Date : 2024-10-08 DOI:10.1039/d4cp02899f

Daniel William Polak, Lewis J. P. Turnbull, Owen D. Bass, Shengfu Yang, Andrew M Ellis

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引用次数: 0

摘要

乙二醇（EG）是最简单的有机二元醇。在这里，我们测量了嵌入超流体氦纳米液滴中的 EG 单体及其与水的二聚体的红外光谱。对于单体来说，只能观察到单一的、高屈服的构象。至于与水的二聚体 EG(H2O)，则看不到全局能量最小值的痕迹，这种结构能最大限度地增加氢键接触。相反，只形成了可迁移结构，这表明在超流体环境中的二聚导致了局部能量最小值的动能捕获。此外，我们还获得了一种二聚体的证据，在这种二聚体中，EG 的构象由于与一个水分子的二聚而从 "顺式 "转换为 "反式"。我们假定这一观察结果是利用氢键发生时释放出的能量来克服能量障碍的。

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Observation of metastable structures of the dimer of ethylene glycol with water in helium nanodroplets

Ethylene glycol (EG) is the simplest organic diol. Here we measure infrared spectra of the EG monomer and its dimer with water while embedded in superfluid helium nanodroplets. For the monomer, only a single, gauche, conformation is observed. For the dimer with water, EG(H2O), no trace of the global energy minimum is seen, a structure that would maximize the hydrogen bonding contacts. Instead, only metastable structures are formed, suggesting that dimerization in a superfluid environment leads to kinetic trapping in local energy minima. In addition, we obtain evidence for a dimer where the conformation of EG switches from gauche to trans on account of dimerization with a water molecule. This observation is assumed to be driven over an energy barrier by utilizing the energy released as hydrogen bonding occurs.

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来源期刊

Physical Chemistry Chemical Physics 化学-物理：原子、分子和化学物理

CiteScore

5.50

自引率

9.10%

发文量

2675

审稿时长

2.0 months

期刊介绍： Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.