Organic Reactions and Interactions in Solution

William Jorgensen教授获得了理论和计算化学项目的资助，研究溶液中的有机反应和主/客体化学。从头算量子力学计算将被执行，以获得最小能量的反应路径在气相，以及能量和结构数据的气相配合物，有助于发展的溶质-溶剂分子间势函数。溶剂效应将通过蒙特卡罗统计力学模拟在溶液中进行检验。研究了高压条件下与各种亲二酚试剂的Diels-Alder反应以及Claisen重排反应。为了计算溶液中结合的相对和绝对自由能，还将研究主/客体相互作用。大多数重要的化学反应发生在溶液中，然而，关于化学反应分子细节的大部分理论知识都是从气相反应中获得的。乔根森教授的理论研究涉及溶剂化对重要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率的影响。

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.