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首页> 外文期刊>The Journal of Chemical Physics >Infrared spectroscopy of acetone-water liquid mixtures. .Factor analysis
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Infrared spectroscopy of acetone-water liquid mixtures. .Factor analysis

机译：丙酮-水混合液的红外光谱。 。因子分析

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Acetone and water mixtures covering the whole solubility range were measured by Fourier transform infrared attenuated total reflectance spectroscopy. In this system, only water can supply the hydrogen atoms necessary for hydrogen bonding. Using spectral windowing with factor analysis (FA). 10 principal factors were retrieved, five water and five acetone. Hydrogen bonding is observed on the carbonyl stretch band as water is introduced in the solution, redshifting the band further from its gas position than that observed in pure liquid acetone. This indicates that the hydrogen bonding is stronger than the acetone dipole-dipole interactions because it overrides them. A water molecule isolated in acetone is twice H bonded through its two H atoms; although both OH groups are H-bond donors, the OH stretch band is less redshifted(-138 cm~-1) than that of pure liquid water (-401 cm~-1). This is attributable to the two lone electron pairs remaining on the oxygen atom that sustain a large part of the OH valence bond strength. Hydrogen bonds on the water oxygen weaken both its OH valence bonds and modify the OH stretch band when water is added to the solution. The oxygen atoms of both water and acetone can accept o, 1, and 2 H bonds given by water to yield three water and three acetone situations. Since these six situations are far less than the 10 principal factors retrieved by FA, other perturbations must be present to account for the difference. Although acetone and water are intermingled through H bonds hydrates in the sense of an acetone molecule sequestering a number of water molecules or altering the H-Bonding water network are not present because the principal factors evolve independently.
机译：通过傅立叶变换红外衰减全反射光谱法测量覆盖整个溶解度范围的丙酮和水的混合物。在该系统中，只有水才能提供氢键所需的氢原子。将光谱窗口与因子分析（FA）结合使用。检索到10个主要因素，五个水和五个丙酮。当在溶液中引入水时，在羰基拉伸带上观察到氢键，使该带比其在气体位置处的移动距离比在纯液态丙酮中观察到的更远。这表明氢键比丙酮偶极-偶极相互作用更强，因为它能覆盖氢键。丙酮中分离出的水分子通过其两个H原子键合了两个H。尽管两个OH基团都是H键供体，但OH伸缩带的红移（-138 cm〜-1）小于纯液态水（-401 cm〜-1）。这归因于保留在氧原子上的两个孤电子对，它们维持大部分的OH价键强度。当将水添加到溶液中时，水上的氢键会削弱其OH价键并改变OH拉伸带。水和丙酮的氧原子都可以接受水赋予的o，1和2 H键，从而产生三种水和三种丙酮。由于这六个情况远少于FA检索到的10个主要因素，因此必须考虑其他干扰因素以解决差异。尽管就丙酮分子而言，丙酮和水是通过H键水合物混合在一起的，但由于主要因素是独立发展的，因此不存在丙酮分子螯合大量水分子或改变H键水网络的情况。

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