Organic Reactions and Interactions in Solution

溶液中的有机反应和相互作用

• 批准号: 9205949
• 负责人: William Jorgensen
• 金额: $ 51.7万
• 依托单位: Yale University
• 依托单位国家: 美国
• 项目类别: Continuing Grant
• 财政年份: 1992
• 资助国家: 美国
• 起止时间: 1992-07-01 至 1996-06-30
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=9205949&HistoricalAwards=false
• 关键词: Organic; Reactions; Interactions; Solution

Professor William Jorgensen is supported by a grant from the Theoretical and Computational Chemistry Program to study organic reactions and host/guest chemistry in solution. Ab initio quantum mechanical calculations will be performed to obtain minimum energy reaction paths in the gas phase as well as energetic and structural data on gas-phase complexes that contribute to the development of solute-solvent intermolecular potential functions. Solvent effects will be examined through Monte Carlo statistical mechanics simulations for the reactions in solution. Diels-Alder reactions with various dienophiles and under high pressure conditions as well as Claisen rearrangement reactions will be studied. Host/guest interactions will also be studied in an effort to compute the relative and absolute free energies of binding in solution. %%% Most important chemical reactions take place in solution, yet most of the theoretical knowledge regarding the molecular details of chemical reactions has been obtained for reactions in the gas phase. Professor Jorgensen's theoretical research deals with the effects of solvation on important synthetic organic reactions. He is using statistical mechanics and computer simulations to study the effects which various solvents have on the rates of these reactions.

William Jorgensen教授得到了理论和计算化学计划的资助，研究溶液中的有机反应和主/客化学。从头算量子力学计算将获得气相中的最小能量反应路径，以及有助于发展溶质-溶剂分子间势函数的气相络合物的能量和结构数据。溶剂效应将通过对溶液中反应的蒙特卡罗统计力学模拟来检验。将研究在高压条件下与各种亲双烯化合物的Diels-Alder反应以及Claisen重排反应。还将研究主/客体相互作用，以努力计算溶液中结合的相对和绝对自由能。大多数重要的化学反应发生在溶液中，但大多数关于化学反应分子细节的理论知识都是在气相反应中获得的。约根森教授的理论研究涉及溶剂化对重要的合成有机反应的影响。他正在使用统计力学和计算机模拟来研究各种溶剂对这些反应速度的影响。