Theoretical Studies of Inorganic, Organometallic, and Bioinorganic Systems

无机、有机金属和生物无机系统的理论研究

• 批准号: 0518074
• 负责人: Michael Hall
• 金额: $ 40万
• 依托单位: Texas A&M Research Foundation
• 依托单位国家: 美国
• 项目类别: Continuing Grant
• 财政年份: 2005
• 资助国家: 美国
• 起止时间: 2005-09-01 至 2009-08-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=0518074&HistoricalAwards=false
• 关键词: Theoretical; Studies; Inorganic; Organometallic; Bioinorganic

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.

该奖项在得克萨斯州农工大学化学系的迈克尔·B·霍尔（Michael B. Hall）博士的理论研究中，该奖项与得克萨斯州农工大学的迈克尔·B·霍尔（Michael B. Hall）博士有关，该研究与无机，有机金属和生物无机化学方面的问题有关。待研究的系统包括：金属催化的氢溶解和液压反应，虹膜上的催化烷烃脱氢（III）“钳子”复合物以及过渡金属复合物的直接碳碳键激活；过渡金属多水中的非古典二氢复合物与经典氢化物之间的转化；金属杂酶中氧转移反应的机制；蛋白质结构以及氢化酶中的质子和电子转移步骤。此外，Fenske-hall方法将扩展，以探索其适用于量子力学 /分子机械计算的合并性。用于催化许多许多重要的工业和生物反应的催化机制尚不清楚。在这项研究中，分子电子状态及其反应途径的理论计算将用于开发反应性模型，以与实验结果进行比较。这可以有助于开发改进的催化剂和对重要生化过程的理解。本科，研究生和博士后学生将接受现代理论化学教育。此外，将提供一个简单的图形用户界面，可用于Fenske-Hall方法。这将允许广泛的受众轻松使用该方法，并将其纳入教学本科生和研究生有关化学粘合概念的教学。