RUI: Theoretical Studies of Organic Reaction Mechanisms

这项来自有机动力学项目的资助支持了这项工作 来自旧金山弗朗西斯科州立大学的斯科特·格罗内特教授。 从头算理论方法将用于表征 几种基本有机反应的过渡态。 高斯90将被用来检查的机制， 质子转移、E2和SN 2反应的能量学。 Bader 电子密度分析将被用来检查如何 化学反应过程中分子电子密度响应 转型以及如何转变以稳定转型 states. %%% 将进行理论计算，以便 确定有机反应过程中的能量变化， 来确定任何一个物体的三维结构 中间体形成的过程中的产品。 计算 将在小分子上进行，以限制 一些必须做出的假设。 这些反应， 然而，可以作为更复杂系统的模型， 理论研究结果将对影响因素提供新的认识 影响这些重要的反应。 这些计算 指的是气相，并将确认或质疑 从气相实验研究中得出的结论。

This grant from the Organic Dynamics Program supports the work of Professor Scott Gronert at San Francisco State University. Ab initio theoretical methods will be used to characterize the transition states of several fundamental organic reactions. Gaussian 90 will be used to examine the mechanisms and energetics of proton transfer, E2, and SN2 reactions. Bader electron density analysis will be used to examine how the molecular electron density responds during chemical transformations and how it shifts to stabilize transition states. %%% Theoretical calculations will be undertaken in order to determine the changes in energy during an organic reaction and to determine the three dimensional structure of any intermediates formed on the way to product. The calculations will be performed on small molecules in order to limit the number of assumptions that must be made. These reactions, however, can serve as models for more complicated systems and the theoretical results will give new insights into the factors that affect these important reactions. These calculations refer to the gas phase and will either confirm or question conclusions obtained from gas phase experimental studies.