New Computational and Experimental Methods for the Structural Characterization of Organometallics

化学系的无机化学、生物无机化学和金属有机化学项目正在支持威斯康星大学麦迪逊分校化学系克拉克·兰迪斯教授开发新的计算和实验工具，以阐明有机金属分子的溶液结构。价键、分子力学和量子力学/分子力学混合计算方法将用于模拟过渡金属催化剂及其反应路径。复杂的核磁共振研究将被用来将理论模型与分子在溶液中的结构和反应性联系起来。将研究确定过渡金属有机金属分子在溶液中结构的新方法。开发的计算方法将允许使用专门为包括过渡金属参数而定制的分子力学方法来确定结构。虽然这种计算被广泛用于有机小分子和蛋白质，但过渡金属的包含需要开发新的参数来描述金属原子周围的力场。这个项目将复杂的理论和光谱学结合起来，设计出新的方法来确定有机金属分子结构的细节和它们催化化学反应的能力。由这项工作得出的算法将使其他研究人员易于访问，从而可以广泛用于了解过渡金属离子的催化活性和形状相互作用。

The Inorganic, Bioinorganic, and Organometallic Chemistry Program of the Chemistry Division is supporting Professor Clark Landis, Chemistry Department, University of Wisconsin - Madison, for the development of new computational and experimental tools for elucidation of solution structures of organometallic molecules. Valence bond, molecular mechanics and hybrid quantum mechanical/molecular mechanics computational methods will be used to model transition-metal catalysts and their reaction pathways. Sophisticated 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. This project combines sophisticated theory and spectroscopy to devise new methods of determining details of the structures of organometallic molecules and of their ability to catalyze chemical reactions. Algorithms derived from this work will be made readily accessible to other researchers so that it can be widely used to understand catalytic activity and shape interactions involving transition metal ions.