标题： 二乙基亚砜和甲醇的混合物：结构和热力学 显示英文标题

标题： Mixtures of Diethyl Sulfoxide and Methanol: Structure and Thermodynamics

摘要： 硫氧化物与分子溶剂的混合物具有有趣的物理化学性质，并可能在化学合成中应用。 在此，我们确认并合理化了之前报道的二乙基硫氧化物（DESO）与甲醇（MeOH）的良好混溶性。 通过进行全面的势能面研究，我们为每个系统确定了一个全局最小值以及大量在杂化密度泛函理论水平上描述的局部最小值。 通过结构和光谱分析都证实了DESO的氧原子与MeOH的极化氢原子之间形成了一种0.18纳米长的氢键。 我们的结果强有力地解释了DESO-MeOH混合物中对理想行为的负偏差，并以微观精度解释了实验观察结果。 显示英文摘要

摘要： Mixtures of sulfoxides with molecular solvents possess interesting physical-chemical properties and may have applications in chemical synthesis. Hereby we confirm and rationalize the previously reported excellent miscibility of diethyl sulfoxide (DESO) with methanol (MeOH). By performing a comprehensive potential energy surface investigation we identified a global minimum for each system and a significant number of local minima described at the hybrid density functional level of theory. A strong 0.18-nm-long hydrogen bond forming between the oxygen atom of DESO and the polarized hydrogen atom of MeOH was evidenced both via the structural and spectral analyses. Our results robustly explain negative deviations in the DESO-MeOH mixtures from ideal behavior and interpret the experimental observations with microscopic precision.