Theoretical Studies of Inorganic, Organometallic, and Bioinorganic Systems

这个无机、生物无机和有机金属化学项目的研究奖支持德克萨斯a&m大学的Michael B. Hall教授的工作，通过密度泛函理论和从头算量子计算，对涉及碳氢化合物和氢活化的过渡金属催化反应机制进行基础研究。碳氢化合物中的碳氢键和碳碳键的活化是产生有用的高价值产品的催化循环的第一步。此外，由于甲烷储量巨大，将甲烷直接转化为其他更具活性和有用的产品是满足我们未来能源和材料需求的重要一步，而分子氢的活化、生产和储存是氢作为二次燃料来源的关键。这些计算提供了对这些重要反应的足够详细的了解，有助于开发新的催化剂。通过合作安排，理论和实验紧密结合，这是该奖项的一个标志，它刺激了这些重要化学问题的快速进展，并使努力集中在最重要的问题上。德克萨斯农工大学的学生和博士后研究员接受必要的教育和培训，使他们能够很好地应对未来的科学挑战，而现在与实验室联系在一起的大量合作者将教育方面的内容带给了更广泛的受众。此外，该奖项还支持一名教师合作者和一名来自Prairie View A&amp；M大学（HBCU）的本科生。该奖项还支持Fenske-Hall电子结构方法的发展，该方法具有自己的图形用户界面，可以用于教授本科生和研究生化学键概念。这个程序的教学价值非常高，因为它是唯一一种简单的技术，它结合了(1)一个自由的图形用户界面，(2)所有元素的能力（包括过渡金属）和(3)片段分析和构建，通过简化简单的金属配体片段的构建来澄清大型系统中的键合。最后，本研究为改进催化反应奠定了基础，这对开发新能源和有效利用我们的碳氢化合物储备至关重要。

This Research award in the Inorganic, Bioinorganic and Organometallic Chemistry program supports work by Professor Michael B. Hall at Texas A&M University to carry out fundamental/basic studies on the mechanisms of transition metal catalyzed reactions involving the activation of both hydrocarbons and hydrogen by using density functional theory and ab initio quantum calculations. Activation of the carbon-hydrogen and carbon-carbon bonds in hydrocarbons is the first step in catalytic cycles that produce useful, high-value products. Furthermore, with vast methane reserves, the direct conversion of methane to other more reactive and useful products is an important step for our future energy and material needs, and the activation, production, and storage of molecular hydrogen are keys in the use of hydrogen as a secondary fuel source. These calculations provide an understanding of these important reactions in sufficient detail to contribute to the development of new catalysts. The close coupling of theory and experiment through collaborative arrangements, a hallmark of this award, stimulates rapid progress on these important chemical problems and keeps the effort focused on the most important questions. The students and postdoctoral associates at Texas A&M University receive essential education and training such that they will be well equipped to meet future scientific challenges, while the large number of collaborators now associated with the laboratory brings the educational aspects to a much broader audience. In addition this award supports a faculty collaborator and one undergraduate student from Prairie View A&M University (HBCU). This award also supports the development of the Fenske-Hall electronic structure method with its own graphical user interface that can be incorporated into teaching both undergraduate and graduate students about chemical bonding concepts. The teaching value of this program is extremely high as it is the only simple technique available that combines (1) a free graphical user interface, (2) all elements capability (including transition metals) and (3) fragment analysis and construction, which clarifies the bonding in large systems by simplifying their construction from simple metal-ligand fragments. Finally, this research lays the foundations for improving catalytic reactions that are essential in developing new energy sources and in efficiently utilizing our hydrocarbon reserves.