Organic Reactions and Interactions in Solution

威廉·乔根森教授得到了 理论和计算化学课程学习 溶液中的有机反应和主体/客体化学。 AB 将进行量子力学计算， 在气相中获得最小能量反应路径， 以及气相复合物的能量和结构数据 有助于发展溶质-溶剂 分子间势能函数 溶剂效应将是 通过蒙特卡罗统计力学检验 模拟溶液中的反应。 Diels-Alder 与各种亲双烯体和在高压下的反应 条件以及Claisen重排反应将 被研究。 主/客体相互作用也将在 计算相对和绝对自由能的努力 在溶液中结合。 %%% 大多数重要的化学反应都发生在溶液中， 然而，大多数理论知识， 获得了化学反应的分子细节 在气相中进行反应。 乔根森教授 理论研究涉及溶剂化对 重要的有机合成反应。 他正在使用 统计力学和计算机模拟来研究 各种溶剂对这些速率的影响 反应.

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.