RUI: Theoretical Studies of Organic Reaction Mechanisms

这项来自有机动力学项目的资助支持了旧金山州立大学斯科特·格罗纳特教授的工作。从头算理论方法将用于描述几种基本有机反应的过渡态。高斯90将用于研究质子转移，E2和SN2反应的机制和能量学。Bader电子密度分析将用于研究分子电子密度在化学转化过程中的反应，以及它如何转移到稳定的过渡态。将进行理论计算，以确定有机反应过程中能量的变化，并确定在生成产物的过程中形成的任何中间体的三维结构。计算将在小分子上进行，以限制必须做出的假设的数量。然而，这些反应可以作为更复杂系统的模型，理论结果将为影响这些重要反应的因素提供新的见解。这些计算涉及气相，将证实或质疑从气相实验研究中得到的结论。

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.