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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Two-Dimensional FT-NIR Correlation Study of Hydrogen Bonding in the Butan-1-ol/ Water System
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Two-Dimensional FT-NIR Correlation Study of Hydrogen Bonding in the Butan-1-ol/ Water System

机译：丁-1-醇/水系统中氢键的二维FT-NIR相关性研究

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The effects of temperature and concentration on hydrogen bonding in butan-1-ol/water binary mixtures have been studied by using generalized 2D Fourier transform (FT) near-infrared (NIR) correlation spectroscopy. Particular attention has been paid to the analysis of changes in the self-association of butan-1-ol resulting from the presence of water. The obtained results indicate that the self-association of butan-1-ol is not influenced by small additions of water. When the molar fraction of water (X_(H_2O)) increases, bands due to water appear in the spectra. The number of correlation peaks suggests the presence of two different species of hydrogen-bonded water. In addition, molecules of non-hydrogen-bonded water dispersed among molecules of butan-1-ol were detected. An increase in X_(H_2O) at constant temperature reduces the population of the polymeric species of butan-1-ol and leads to growth in the number of free OH groups. When X_(H_2O) increases further, the free OH groups of butan-1-ol interact with molecules of water. The asynchronous peak originating from the rotational isomerism of butan-1-ol disappears from the spectra of the mixtures with higher values of X_(H_2O). This observation indicates that the molecules of water do not reveal conformational selectivity upon the formation of hydrogen bonds with molecules of butan-1-ol. In contrast, due to larger molecular size, this selectivity appears for butan-1-ol. Both the temperature- and concentration-dependent correlation spectra provide evidence that in the studied system water-water and alcohol-alcohol interactions dominate, whereas the water-alcohol interactions are weaker.
机译：通过使用广义二维傅立叶变换（FT）近红外（NIR）相关光谱法研究了温度和浓度对丁烷1-醇/水二元混合物中氢键的影响。已经特别关注了由于水的存在而导致丁烷-1-醇自缔合变化的分析。所得结果表明，丁苯-1-醇的自缔合不受少量添加水的影响。当水的摩尔分数（X_（H_2O））增加时，由于水引起的谱带出现在光谱中。相关峰的数量表明存在两种不同种类的氢键水。另外，检测到分散在丁烷-1-醇分子之间的非氢键水分子。在恒定温度下X_（H_2O）的增加减少了丁-1-醇的聚合物种类的种群，并导致游离OH基团数目的增长。当X_（H_2O）进一步增加时，butan-1-ol的游离OH基与水分子相互作用。 X_（H_2O）值较高的混合物的光谱中消失了由butan-1-ol的旋转异构引起的异步峰。该观察结果表明，水分子在与丁-1-醇分子形成氢键时不显示构象选择性。相反，由于分子大小较大，因此对丁-1-醇具有选择性。温度和浓度相关的相关光谱均提供证据表明，在所研究的系统中，水-水和醇-醇相互作用占主导地位，而水-醇相互作用则较弱。

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