Theory of Chemical Reactions in Solution

溶液中的化学反应理论

• 批准号: 9312267
• 负责人: James Hynes
• 金额: $ 39.9万
• 依托单位: University of Colorado at Boulder
• 依托单位国家: 美国
• 项目类别: Continuing Grant
• 财政年份: 1993
• 资助国家: 美国
• 起止时间: 1993-12-15 至 1997-05-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=9312267&HistoricalAwards=false
• 关键词: Theory; Chemical; Reactions; Solution

Professor James T. Hynes is supported by a grant from the Theoretical and Computational Chemistry Program to continue his research in the theory of chemical reactions in solution. He is applying a combination of MD simulations, quantum theory, and analytical theory to obtain insights into the effects of solvation on the rates of chemical reactions. A number of new applications will be pursued including: 1) a treatment of the ionization of simple acids such as HCl and acetic acid; 2) proton transfers involving nitroalkanes and aryl nitroalkanes; 3) proton transfers for hydrogen chloride at the ice-air interface, and for sulfur dioxide at the air-water interface as a model for reactions involved in ozone depletion and acid rain. Hynes will also continue his longer term project involving the ionization of t-butyl chloride in aqueous solvent. Theories explaining the behavior of gas phase chemical reactions are now quite predictive for small molecular species. Although there is still much work in progress regarding energy transfer which occurs during the reactive collision process, most of the physics of the reactive encounter is well understood. However, by far the majority of reactions which are of interest to chemists take place in the solution phase, and by far the most important solvent is water. The effect which the presence of aqueous solvent has on a chemical reaction is much less well understood. Hynes is applying a combination of theory and computer simulations to determine the molecular nature of the solvent-solute interactions and their effects on the rates of chemical reactions in solution. He is also applying these theoretical methods to studies of important environmental problems such as acid rain and ozone depletion.

James T.海因斯得到了理论和 计算化学计划，继续他的理论研究， 溶液中的化学反应 他正在应用MD 模拟，量子理论和分析理论，以获得见解 溶剂化作用对化学反应速率的影响。 一 新的应用程序的数量将继续包括：1）处理 简单酸如HCl和乙酸的电离; 2）质子 涉及硝基烷和芳基硝基烷的转移; 3）质子 氯化氢在冰-空气界面的转移，以及硫的转移。 二氧化碳在空气-水界面作为一个模型的反应， 臭氧层破坏和酸雨。 海因斯也将继续他的更长任期 该项目涉及叔丁基氯在水溶剂中的电离。 解释气相化学反应行为的理论现在 对小分子物种来说很有预测性。 虽然还有 许多关于能量转移的工作正在进行中， 反应碰撞过程中，大部分物理反应相遇 是很好理解的。 然而，到目前为止，大多数反应， 化学家感兴趣的是在溶液相中发生的，到目前为止， 最重要的溶剂是水。 的存在所产生的影响 水溶剂对化学反应的影响还不太清楚。 海因斯正在将理论和计算机模拟相结合， 确定溶剂-溶质相互作用的分子性质， 它们对溶液中化学反应速率的影响。 他也是 将这些理论方法应用于重要环境问题的研究 酸雨和臭氧层损耗等问题。