Theory of Chemical Reactions in Solution, in Clusters, and at Surfaces

溶液、团簇和表面的化学反应理论

• 批准号: 9700419
• 负责人: James Hynes
• 金额: $ 32.91万
• 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: 1997
• 资助国家: 美国
• 起止时间: 1997-06-01 至 2001-08-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=9700419&HistoricalAwards=false
• 关键词: Theory; Chemical; Reactions; Solution; Clusters

James Hynes of the Chemistry Department of the University of Colorado is funded by the Physical Chemistry Program of the Chemistry Division to study the kinetic theory of prototype reactions in solutions, small clusters and at surfaces. Quantitative predictions and qualitative interpretations will be provided for experiments. The calculations will be carried out using quantum electronic structure methods, molecular dynamics, analytic theories and models. The solution phase research will focus in two areas: (1) Excited photon transfer reactions (ESPT) in which acidity is dramatically increased by photoexcitation. (2) Reaction dynamics in electrolytes. The dynamics of prototype unimolecular SN1 ionization reaction of tertiary butyl chloride in salt solutions will be studied. Furthermore, heterogeneous surface chemical reactions responsible for the depletion of the ozone in the upper atmosphere will be investigated. By far the majority of reactions which are of interest to chemists take place in the solution phase, and the most important solvent is water. The effect which the presence of aqueous solvent has on a chemical reaction is still not fully understood. Hynes is applying a combination of theory and computer simulations to determine the molecular nature of solvent-solute interactions and their effect 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.

科罗拉多大学化学系的詹姆斯·海因斯是 由化学部物理化学计划资助， 研究溶液中原型反应的动力学理论，小 集群和表面。 定量预测和定性 将为实验提供解释。计算结果将 使用量子电子结构方法、分子 动力学、分析理论和模型。解决方案阶段的研究将 重点在两个领域：（1）激发光子转移反应（ESPT），其中 酸度通过光激发而显著增加。(2)反应 电解质动力学原型单分子SN 1的动力学 将叔丁基氯在盐溶液中的电离反应， 研究了此外，非均相表面化学反应 造成高层大气臭氧层损耗的 追究 到目前为止，化学家感兴趣的大多数反应都是 在溶液相中，最重要的溶剂是水。 含水溶剂的存在对化学品的影响 反应还没有完全理解。 海因斯正在使用一种 理论和计算机模拟来确定 溶剂-溶质相互作用及其对化学反应速率的影响 溶液中的反应。 他还将这些理论方法应用于 酸雨、臭氧等重要环境问题的研究 耗尽