Earth-abundant Metal Catalysts for the Functionalization of Strong Carbon-Hydrogen Bonds

通过这个奖项，化学系化学催化项目资助北德克萨斯大学的Thomas R. Cundari教授使用先进的科学计算来理解“绿色”金属催化剂的化学性质。随着对与贵金属相关的地缘政治现实、高成本和生态问题的担忧日益增加，科学界和工业界越来越多地寻求贵金属催化剂的“绿色”替代品。在考虑催化化学替代品时，先进的科学计算允许对经济的、地球上丰富的金属与经常使用的昂贵的、稀有的过渡金属进行比较研究。目标是建立适当的计算工具，这样这些金属就可以作为催化剂候选物进行比较，并具有一定程度的可预测性。特别强调了碳和氮元素之间以及碳和氧元素之间形成键的催化剂，这是将石油和天然气中的碳氢化合物资源转化为更有价值的化合物的重要反应。参与该项目的学生正在接受STEM劳动力未来职业的前沿培训。昆达里教授正在进行计算化学研究，研究基于中间过渡系列金属的潜在地球富集催化剂。该研究项目的重点是碳氢化合物的活化和功能化催化剂，特别是天然气中的碳氢化合物。决定碳氢键激活和随后的碳-X （X =氮或氧）键形成（功能化）的首选途径的基本化学特征正在研究中。特别令人感兴趣的是对几种有前途的新型过渡金属配合物的研究，包括那些可以通过路易斯碱的配位触发碳氢键活化的金属配合物。

With this award, the Chemical Catalysis Program of the Division of Chemistry is funding Professor Thomas R. Cundari of the University of North Texas to use advanced scientific computing to understand the chemistry of "green" metal catalysts. "Green" replacements for precious metals catalysts are increasingly sought by the scientific and industrial communities as concerns grow for the geopolitical realities, high costs and ecological issues associated with these metals. In considering catalytic chemistry alternatives, advanced scientific computing permits the comparative study of economical, earth-abundant metals with oft-employed expensive, rare transition metals. The goal is to establish the proper computational tools, such that these metals might be compared as catalyst candidates with some level of predictability. Particular emphasis is being given to catalysts for formation of bonds between the elements of carbon and nitrogen as well as carbon and oxygen, which are important reactions for transforming hydrocarbon resources from petroleum and natural gas into more valuable chemical compounds. Students participating in this project are receiving cutting edge training for future careers in the STEM workforce.Professor Cundari is performing computational chemistry studies on potential earth-abundant catalysts based upon metals from the middle transition series. The research project is focusing on catalysts for the activation and functionalization of hydrocarbons, especially those found in natural gas. The essential chemical characteristics that determine the preferred pathway carbon-hydrogen bond activation and subsequent carbon-X (X = nitrogen or oxygen) bond formation (functionalization) are being investigated. Of particular interest are the studies of several promising new classes of transition metal complexes, including those for which carbon-hydrogen bond activation can be triggered by coordination of a Lewis base.