Computational and Experimental Characterization of Homogeneous Catalysts

由无机、生物无机和有机生物科学院资助， 化学计划，克拉克兰迪斯教授的大学 威斯康星州，麦迪逊将承担新的计算开发 和实验工具，用于阐明溶液结构 有机金属分子 价键、分子力学与系综 计算将用于模拟过渡金属催化剂及其 反应途径 2D NMR研究将用于关联 分子结构和反应性的理论模型 在溶液中。 过渡金属结构测定的新方法 将研究溶液中的有机金属分子。 计算 开发的方法将允许使用 分子力学方法是专门定制的，包括 过渡金属的参数。 虽然这样的计算广泛 用于小的有机分子和蛋白质，包括 过渡金属需要开发新的参数来描述 金属原子周围的力场 因此，这些 计算仍然在他们的能力计算模型 有机金属分子的结构。 由此衍生的算法 工作将随时提供给其他研究人员， 希望利用它们来了解催化活性和形状 涉及过渡金属离子的相互作用。

With funding from the Inorganic, Bioinorganic and Organometallic Chemistry program, Professor Clark Landis of the University of Wisconsin, Madison will undertake the development of new computational and experimental tools for elucidation of solution structures of organometallic molecules. Valence bond, molecular mechanics and ensemble calculations will be used to model transition-metal catalysts and their reaction pathways. 2D NMR studies will be used to correlate the theoretical models with the structures and reactivities of the molecules in solution. New methods for the determination of structures of transition metal organometallic molecules in solution will be studied. The computational methods developed will allow for the determination of structures using molecular mechanics methods that are specifically tailored to include parameters for transition metals. While such calculations are widely used for small organic molecules and proteins, the inclusion of transition metals requires the development of new parameters to describe the force fields around the metal atoms. Consequently, these calculations are still emerging in their ability to computationally model the structures of organometallic molecules. Algorithms derived from this work will be made readily accessible to other researchers, who are expected to use them to understand catalytic activity and shape interactions involving transition metal ions.