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首页> 外文期刊>The journal of physical chemistry, B. Condensed matter, materials, surfaces, interfaces & biophysical >Spectroscopic and computational studies of aqueous ethylene glycol solution surfaces
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Spectroscopic and computational studies of aqueous ethylene glycol solution surfaces

机译：乙二醇水溶液表面的光谱和计算研究

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摘要

The combination of Monte Carlo, ab initio. and DFT computational studies of ethylene glycol (EG) and EG-water hydrogen-bonding complexes indicate that experimental vibrational spectra of EG and EG-water solution surfaces have contributions from numerous conformations of both EG and EG-water. The computed spectra, derived from harmonic vibrational frequency calculations and a theoretical Boltzmann distribution, show similarity to the experimental surface vibrational spectra of EG taken by broad-bandwidth sum frequency generation (SFG) spectroscopy. This similarity suggests that. at the EG and aqueous EG surfaces. there are numerous coexisting conformations of stable EG and EG-water complexes. A blue shift of the CH, symmetric stretch peak in the SFG spectra was observed with an increase in the water concentration. This change indicates that EG behaves as a hydrogen-bond acceptor when solvated by additional water molecules. This also suggests that, in aqueous solutions of EG, EG-EG aggregates are unlikely to exist. The experimental blue shift is consistent with the results from the computational studies.
机译：从头开始的蒙特卡洛组合。乙二醇（EG）和EG-水氢键配合物的DFT和DFT计算研究表明，EG和EG-水溶液表面的实验振动谱对EG和EG-水的多种构型都有贡献。从谐波振动频率计算和理论玻耳兹曼分布得出的计算光谱显示出与宽带宽频总和频率生成（SFG）光谱法获得的EG的实验表面振动光谱相似。这种相似性表明。在EG和EG水性表面上。有许多稳定的EG和EG-水络合物并存的构象。随着水浓度的增加，观察到了SFG光谱中CH对称拉伸峰的蓝移。这种变化表明当被其他水分子溶剂化时，EG表现为氢键受体。这也表明，在EG的水溶液中，EG-EG的聚集体不太可能存在。实验性蓝移与计算研究的结果一致。

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