Measurement and Modeling Solvent Effects on Chemical Reactions

溶剂对化学反应影响的测量和建模

• 批准号: 0092580
• 负责人: Dor Ben-Amotz
• 金额: $ 39.27万
• 依托单位: Purdue Research Foundation
• 依托单位国家: 美国
• 项目类别: Continuing Grant
• 财政年份: 2001
• 资助国家: 美国
• 起止时间: 2001-04-15 至 2005-03-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=0092580&HistoricalAwards=false
• 关键词: Measurement; Modeling; Solvent; Effects; Chemical

Professor Dor Ben-Amotz of Purdue University is supported by the Experimental Physical Chemistry and International programs to perform experimental and theoretical studies on solvent effects on chemical reactions. These studies combine pressure and temperature dependent Raman measurements with Monte Carlo simulations, quantum calculations and the development of new theoretical approaches to solvation modeling (based on molecular hard sphere and generalized mean field approximations). Experimental studies include conformational reactions, such as the gauche-trans isomerization of alpha, beta-dihaloalkanes, and addition reactions, such as the condensation of methanol and acetone. The pressure work utilizes diamond anvil cells, making very high pressures possible. The theoretical component involves collaboration with Dr. Igor Omelyan of the National Academy of Science, Ukraine. The PI seeks a global model to quantify the effects of solvation on chemical reaction and partition thermodynamics. Solvation has extremely important industrial and biological applications, and studies of reactions in solution are much less advanced than those of reactions in the gas phase. A more complete theoretical understanding of this phenomenon could have an important impact.

普渡大学的Dor Ben-Amotz教授得到实验物理化学和国际项目的支持，对溶剂对化学反应的影响进行实验和理论研究。 这些研究结合了联合收割机压力和温度相关的拉曼测量与蒙特卡罗模拟，量子计算和新的理论方法的发展溶剂化建模（基于分子硬球和广义平均场近似）。实验研究包括构象反应，如α，β-二卤代烷的gauche-反式异构化，以及加成反应，如甲醇和丙酮的缩合。 压力工作利用金刚石砧单元，使非常高的压力成为可能。理论部分涉及与乌克兰国家科学院的Igor Omelyan博士合作。 PI寻求一个全局模型来量化溶剂化对化学反应和分配热力学的影响。 溶剂化具有极其重要的工业和生物学应用，并且对溶液中的反应的研究远不如气相中的反应先进。 对这一现象更完整的理论理解可能会产生重要影响。