Fundamental Acid/Base Properties of Hydrocarbon Carbon-Hydrogen (C-H) Bonds and Metal-Element Active Sites

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Professor Thomas R. Cundari of the University of North Texas is supported by an award from the Chemical Catalysis program in the Division of Chemistry to computationally study novel catalytic methods for upgrading light alkanes (e.g., methane or natural gas, ethane, etc.) to more valuable commodity chemicals and fuels (e.g. gasoline). The conversion of light alkanes to more valuable products generally requires the use of metal-containing catalysts to speed up their conversion to specific desirable products. Professor Cundari's students pursue novel routes for conversion of this abundant domestic energy resource that do not require dangerous, harsh or expensive chemical catalysts. The results of advanced computer simulations of methane reactions are integrated with the research of experimental collaborators to identify promising catalysts for this important chemical transformation. The large data sets generated by Cundari Group students are integrated with emerging machine learning techniques to identify novel chemical entities for methane conversion. Early-career scientists engaged in this research gain experience in cutting-edge research with significant theory-experiment interplay in an area with obvious societal benefit.Professor Thomas R. Cundari of the University of North Texas is supported by an award from the Chemical Catalysis program in the Division of Chemistry to investigate the fundamental importance of acid and base properties of alkane C-H bonds and metal-ligand active sites, respectively. Activation and functionalization of aliphatic C-H bonds is an important challenge in commodity and fine chemical synthesis, for homogeneous and heterogeneous catalysts. Cundari Group students employ quantum mechanical and machine learning modeling to discern the extent of catalytic functionalization without using super-acid/-base reagents. Simulations by the Cundari Group are closely integrated with experiment and are further valuable chemistry community by establishing benchmarks for accuracy and precision of important catalytic and chemical properties.This award reflects NSF's statutory mission and has been deemed worthy of support through evaluation using the Foundation's intellectual merit and broader impacts review criteria.