近红外光谱研究水与甲醇混合溶液的氢键作用

对于浓度为0～100wt％(浓度间隔为5wt％)的水-甲醇混合溶液的近红外光谱，通过分析OH组合谱带和倍频谱带随浓度的变化，探索了水-醇溶液中的氢键作用。由于OH谱带在近红外区域重叠比较严重，采用了不同的光谱分析方法——二阶导数、主成分分析和二维相关分析来提高光谱分辨率，进而达到从水-甲醇溶液的近红外光谱获取有用信息的目的。定性地阐述了水-醇混合溶液中的水和醇之间通过氢键的可能结合方式，为探索水-醇混合溶液中的氢键作用提供了一种新的可能性。

Near-Infrared Spectral Studies of Hydrogen-Bond in Water-Methanol Mixtures

Investigations of hydrogen bond in a water alcohol mixture were carried out with the near infrared (NIR) spectra of water methanol solutions over a concentration range of 0 100 wt% with an interval of 5 wt% by analyzing the concentration dependent variations of OH bands due to combination and overtone modes. Since the OH bands strongly overlapped in the NIR region, various spectral analysis methods, such as second derivatives, principal component analysis (PCA), and two dimensional (2D) correlation analysis, were employed to improve the spectral resolutions and obtain the effective information from the NIR spectra of water methanol mixtures. The possible combined modes between water and alcohol in the system of water alcohol mixture were qualitatively described. The present study provides a new possibility for investigating the hydrogen bond in water alcohol mixtures.