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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Hydrogen Bonding in the Sulfuric Acid-Methanol-Water System: A Matrix Isolation and Computational Study
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Hydrogen Bonding in the Sulfuric Acid-Methanol-Water System: A Matrix Isolation and Computational Study

机译：硫酸-甲醇-水系统中的氢键：基质分离和计算研究

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Frozen core MP2 and DFT computations were carried out on possible configurations of 1:1 H2SO4 center dot CH3OH and 1:1:1 H2SO4 center dot CH3OH center dot H2O complexes. Minimum energy structures, stabilization energies, H-bond lengths and vibrational frequencies were calculated. The latter complex can exist in either sequential linear configurations involving four H-bonds or cyclic structures involving three H-bonds only. However, there is little difference in the energy of stabilization between these two possible forms, indicating a cooperative effect between the H-bonds in the latter. This effect is also evidenced by the calculated H-bond lengths. In the cyclic complex, the hydroxyl of either CH3OH or H2O may be the proton donor to the H-bond between them. Argon matrix isolation FTIR spectra of layers with various concentration ratios were recorded. In the hydroxyl stretch wavenumber regions several weak new bands were observed. Their position was found to fit best the cyclic structures. The observed red shifts exceed the corresponding calculated values. Together with the considerable observed bandwidths they are further manifestations of the cooperative effect between the H-bonds. The lower skeletal mode wavenumber regions show a number of sharper bands compatible with those previously reported for dimethyl sulfate and hydrogen methyl sulfate, indicating their formation in the vapor mixing region or at the solid matrix layer interface.
机译：对1：1 H2SO4中心点CH3OH和1：1：1 H2SO4中心点CH3OH中心点H2O配合物的可能构型进行了冷冻核MP2和DFT计算。计算了最小能量结构，稳定能，氢键长度和振动频率。后者可以以包含四个H键的连续线性构型或仅包含三个H键的循环结构存在。但是，这两种可能形式之间的稳定能几乎没有差异，表明后者中的H键之间具有协同作用。计算出的氢键长度也证明了这种影响。在环状络合物中，CH3OH或H2O的羟基可能是它们之间H键的质子供体。记录了具有不同浓度比的层的氩矩阵隔离FTIR光谱。在羟基拉伸波数区域中，观察到几个较弱的新谱带。发现它们的位置最适合周期性结构。观察到的红移超过了相应的计算值。连同观察到的大量带宽一起，它们是氢键之间协同作用的进一步体现。较低的骨架模波数区域显示出与先前报道的硫酸二甲酯和硫酸氢甲酯的那些相容的更清晰的带，表明它们在蒸气混合区域或在固体基质层界面处形成。

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