Theoretical Studies of Inorganic, Organometallic, and Bioinorganic Systems

无机化学、生物无机化学和金属有机化学项目的这一奖项支持德克萨斯农工大学化学系的Michael B.Hall博士与无机、有机金属和生物无机化学前沿问题相关的理论研究。要研究的体系包括：金属催化的硅氢化和硼氢化反应，金属催化的Ir(III)钳形络合物的烷烃脱氢反应，过渡金属络合物上的直接碳-碳键活化，过渡金属多氢化物中非经典二氢络合物与经典氢化物之间的转化，钼金属酶中氧转移反应的机理，以及氢酶中的蛋白质结构和质子和电子转移步骤。此外，Fenske-Hall方法将被扩展，以探索其在量子力学/分子力学组合计算中的适用性。许多重要的工业和生物反应的详细催化机理尚不清楚。在这项研究中，将使用分子电子态及其反应路径的理论计算来开发反应性模型，并将其与实验结果进行比较。这有助于开发改进的催化剂和了解重要的生化过程。本科生、研究生和博士后将接受现代理论化学方面的教育。此外，还将为Fenske-Hall方法提供一个简单的图形用户界面。这将使该方法易于被广泛的受众使用，并被纳入到本科生和研究生的化学键概念的教学中。

This award in the Inorganic, Bioinorganic, and Organometallic Chemistry Program supports theoretical studies by Dr. Michael B. Hall of the Chemistry Department, Texas A&M University that are related to problems on the frontiers of inorganic, organometallic, and bioinorganic chemistry. Systems to be investigated include: metal-catalyzed hydrosilation and hydroboration reactions, catalytic alkane dehydrogenation on iridium(III) 'pincer' complexes, and direct carbon-carbon bond activation on transition-metal complexes; the transformation between non-classical dihydrogen complexes and classical hydrides in transition-metal polyhydrides; the mechanisms of oxygen transfer reactions in molybdenum metalloenzymes; and the protein structure and the proton and electron transfer steps in hydrogenases. In addition, the Fenske-Hall method will be expanded to explore its applicability to combined quantum-mechanical / molecular-mechanical calculations.Detailed mechanisms for the catalysis of many important industrial and biological reactions are not known. In this study, theoretical calculations of the electronic states of molecules and their reaction pathways will be used to develop models for reactivity that will be compared to experimental results. This could aid in the development of improved catalysts and the understanding of important biochemical processes. Undergraduate, graduate, and postdoctoral students will be educated in modern theoretical chemistry. In addition, a simple graphical users interface will be made available for the Fenske-Hall method. This will permit the method to be easily used by a wide audience and to be incorporated into teaching both undergraduate and graduate students about chemical bonding concepts.