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

该项目研究了两种结构类型的分子，其特征在于在第一阶段，气相键能和相应的平衡在溶液中可以通过实验测量。随着广泛的取代基，分散体上的键强度和平衡的影响可以量化，并与量子化学计算与不隐式溶剂化模型。结果是一般的所有键或键断裂过程，即所有的化学反应，他们提供了一个严格的测试，目前的理论模型的充分性。

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.