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首页> 外文期刊>Spectrochimica acta, Part A. Molecular and biomolecular spectroscopy >The role of structured water in the calibration and interpretation of theoretical IR spectra
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The role of structured water in the calibration and interpretation of theoretical IR spectra

机译：结构化水在校准和解释理论红外光谱中的作用

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The purpose of this study was to simulate theoretical infrared (IR) spectra of halogenated acetate salts using density functional theory (DFT), and to calibrate those results with high-resolution ATR-FTIR spectra. Two types of spectra were calculated: one of the solutes solvated in water droplets ranging in size from 15 to similar to 28 H2O molecules, and the other of a solvent molecule in equivalently sized (16-29 H2O molecules) droplets. The background- subtracted spectra, composed of solvated (halo)acetate spectra minus calculated solvent spectra, were compared with their experimental counterparts. Changes in the calculated IR spectra were used to determine the effects of dissolved salts on the structure of water. Calibrations of model dissolved salt spectra with observation were good; correlations of > 0.90 were observed for all haloacetate species. (c) 2005 Elsevier B.V. All rights reserved.
机译：这项研究的目的是使用密度泛函理论（DFT）模拟卤代乙酸盐的理论红外（IR）光谱，并使用高分辨率ATR-FTIR光谱校准这些结果。计算了两种类型的光谱：一种溶解在大小从15到类似28 H2O分子的水滴中的溶质，另一种溶解在大小相等（16-29 H2O分子）的液滴中的溶剂分子。将减去溶剂化（卤代）乙酸盐光谱减去计算得出的溶剂光谱组成的背景扣除光谱与实验对应物进行比较。计算得出的红外光谱的变化用于确定溶解盐对水结构的影响。观察到的模型溶解盐光谱的校准良好;所有卤乙酸盐物种的相关性均> 0.90。 （c）2005 Elsevier B.V.保留所有权利。

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