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

通过这一奖项，化学系的化学催化项目资助了北德克萨斯大学的托马斯·R·昆达里教授使用先进的科学计算来了解“绿色”金属催化剂的化学。随着人们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加剧，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、富含地球的金属与经常使用的昂贵的稀有过渡金属进行比较研究。我们的目标是建立适当的计算工具，以便将这些金属作为催化剂候选进行比较，并具有一定程度的可预测性。特别强调用于在碳和氮元素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尖端培训，为未来在STEM工作中的职业生涯做准备。Cundari教授正在进行基于中间过渡系列金属的潜在富地球催化剂的计算化学研究。该研究项目的重点是碳氢化合物的活化和功能化催化剂，特别是那些在天然气中发现的催化剂。正在研究决定碳-氢键活化和随后的碳-X(X=氮或氧)键形成(官能化)的首选途径的基本化学特征。特别令人感兴趣的是几类有希望的新型过渡金属络合物的研究，包括那些通过路易斯碱的配位可以触发碳氢键激活的过渡金属络合物。

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.