New Computational and Experimental Methods for the Structural Characterization of Organometallics

化学学部的无机、生物无机和有机金属化学项目支持威斯康星大学麦迪逊分校化学系Clark Landis教授开发新的计算和实验工具，用于阐明有机金属分子的溶液结构。价键、分子力学和混合量子力学/分子力学计算方法将用于模拟过渡金属催化剂及其反应途径。复杂的核磁共振研究将用于将理论模型与溶液中分子的结构和反应性联系起来。研究测定溶液中过渡金属有机金属分子结构的新方法。所开发的计算方法将允许使用专门定制的分子力学方法确定结构，包括过渡金属的参数。虽然这种计算被广泛用于小有机分子和蛋白质，但包含过渡金属需要开发新的参数来描述金属原子周围的力场。该项目结合了复杂的理论和光谱学，设计了确定有机金属分子结构细节及其催化化学反应能力的新方法。从这项工作中得出的算法将很容易被其他研究人员使用，因此它可以广泛用于理解涉及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.