Seeking the structure of water from the combination of bending and stretching vibrations in near infrared spectra

IF 16.4 1区化学 Q1 CHEMISTRY, MULTIDISCIPLINARY

Accounts of Chemical Research Pub Date : 2023-07-11 DOI:10.1177/09670335231183104

Li Han, Yan Sun, W. Cai, Xueguang Shao

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Abstract

Near infrared (NIR) spectroscopy has been used to analyze water structures due to the strong absorption of NIR energy by water. The spectral band around 6900 cm−1, corresponding to the first overtone of the OH stretching vibration, is generally studied because the OH in the water molecule with different numbers of hydrogen bonds can be distinguished. In this work, the spectral band around 8600 cm−1, corresponding to the combination of HOH bending and stretching vibration, ν1+ν2+ν3, was studied to extract spectral information about water structures. Continuous wavelet transform was used to enhance the resolution of the spectra. Seven peaks related to the possible molecular structures of water with different numbers of hydrogen bonds were identified based on the spectral changes with temperature. The identification was validated by varying the spectral peaks with molar ratio of H2O–D2O in mixtures and the effect of hydration around the cations on the structure of water. NIR spectroscopy is therefore proven to be a powerful technique for identifying water structures with different hydrogen bonds.

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从近红外光谱中弯曲和拉伸振动的组合寻找水的结构

由于水对近红外能量的强烈吸收，近红外光谱已被用于分析水结构。6900 cm−1附近的光谱带，对应于OH拉伸振动的第一泛音，通常被研究，因为可以区分具有不同氢键数量的水分子中的OH。在这项工作中，研究了8600 cm−1附近的光谱带，对应于HOH弯曲和拉伸振动的组合，从而提取了水结构的光谱信息。连续小波变换用于提高光谱的分辨率。根据光谱随温度的变化，鉴定了七个与具有不同氢键数的水的可能分子结构有关的峰。通过改变混合物中H2O–D2O摩尔比的光谱峰以及阳离子周围的水合作用对水结构的影响，验证了该鉴定。因此，近红外光谱被证明是识别具有不同氢键的水结构的强大技术。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Accounts of Chemical Research 化学-化学综合

CiteScore

31.40

自引率

1.10%

发文量

312

审稿时长

2 months

期刊介绍： Accounts of Chemical Research presents short, concise and critical articles offering easy-to-read overviews of basic research and applications in all areas of chemistry and biochemistry. These short reviews focus on research from the author’s own laboratory and are designed to teach the reader about a research project. In addition, Accounts of Chemical Research publishes commentaries that give an informed opinion on a current research problem. Special Issues online are devoted to a single topic of unusual activity and significance. Accounts of Chemical Research replaces the traditional article abstract with an article "Conspectus." These entries synopsize the research affording the reader a closer look at the content and significance of an article. Through this provision of a more detailed description of the article contents, the Conspectus enhances the article's discoverability by search engines and the exposure for the research.