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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Hydrogen Bonding of Hydrates of Double Acetic Acid Molecules
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Hydrogen Bonding of Hydrates of Double Acetic Acid Molecules

机译：双乙酸分子水合物的氢键键合

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摘要

In the chemical industry, the separation of the acetic acid from the HAc/H_2O system is always influenced by the hydrogen bonding. In the present work, an investigation on the hydrogen bonding of various hydrates of double acetic acid (HAc) molecules is carried out with two first-principle methods including ab initio molecular dynamics (AIMD) simulation and quantum chemical calculations (QCC). From the AIMD simulation, the distribution of the head-on rings of acetic acid is revealed and shows that the favorable structures tend to be the acetic acid hydrates rather than the HAc cyclic dimer. The 6- and 10-membered head-on rings involving single and double HAc molecules, respectively, appear to be the dominant structures. According to the QCC, the most stable structure is found to be the conformer with the biggest head-on ring in each group. The energetics of the rings indicates that the stability of the ring increases with increased ring size (with the exception of the 9-membered ring), and the 10-membered ring is the most stable. The relative stability of the ring structures implied by the static QCC result is in good agreement with the statistical ring distribution of the AIMD simulation.
机译：在化学工业中，乙酸与HAc / H_2O系统的分离始终受氢键的影响。在目前的工作中，使用从头算分子动力学（AIMD）模拟和量子化学计算（QCC）的两种第一原理方法，对双乙酸（HAc）分子的各种水合物的氢键进行了研究。通过AIMD模拟，揭示了乙酸的头环的分布，并表明有利的结构倾向于是乙酸水合物而不是HAc环状二聚体。分别涉及单和双HAc分子的6元和10元正面环似乎是主要结构。根据QCC，发现每组中最稳定的结构是具有最大正面环的构象异构体。环的能量学表明，环的稳定性随环尺寸的增加而增加（9元环除外），而10元环则最稳定。静态QCC结果暗示的环结构的相对稳定性与AIMD模拟的统计环分布非常吻合。

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