New Computational and Experimental Methods for the Structural Characterization of Organometallics

化学系的无机，生物无机和有机化学计划支持克拉克·兰迪斯教授，化学系，大学 威斯康星州-麦迪逊，为阐明有机金属分子的溶液结构开发新的计算和实验工具。 价键，分子力学和混合量子力学/分子力学计算方法将被用来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被用来关联 理论模型的结构和反应性的分子在溶液中。 研究了溶液中过渡金属有机金属分子结构测定的新方法。 所开发的计算方法将允许使用分子力学方法来确定结构，所述分子力学方法是专门定制的以包括过渡金属的参数。 虽然这种计算广泛用于小有机分子和蛋白质，但过渡金属的加入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，以设计新的方法来确定有机金属分子结构的细节及其催化化学反应的能力。 从这项工作中得到的算法将很容易被其他研究人员使用，以便它可以被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.