Large Dispersion Effects in Organic and Organometallic Thermochemistry, Stereochemistry, and Reaction Mechanisms

这个项目研究了两种结构类型的分子，第一阶段描述了它们的特征，可以通过实验测量它们的气相键能和相应的溶液平衡。通过大量的取代基，可以量化色散对键强度和平衡的影响，并将其与使用和不使用隐式溶剂化模型的量子化学计算进行比较。这些结果对所有的成键或断键过程，即所有的化学反应都是通用的，它们对目前的理论模型的充分性提供了严格的检验。

This project investigates two structural classes of molecules, characterized in the first phase, for which gas-phase bond energies and the corresponding equilibria in solution can be measured experimentally. With a wide range of substituents, the effect of dispersion on the bond strengths and equilibria can be quantified and compared to quantum chemical calculations with and without implicit solvation models. The results are general for all bond-making or bond-breaking processes, i.e. all chemical reactions, and they provide a rigorous test of the adequacy of present theoretical models.