439339 Computational Insights of Alkane CH Activation and Functionalization by 6th-Row Main-Group Metals

Tuesday, November 10, 2015: 9:00 AM
155D (Salt Palace Convention Center)
Daniel Ess, Department of Chemistry and Biochemistry, Brigham Young University, Provo, UT

Conversion of alkanes to upgraded liquid fuels and commodity chemicals is important for the expanding use of natural gas. Traditionally, the most successful homogeneous systems for alkane partial oxidation rely upon transition-metal complexes in highly acidic solvents and operate via CH activation and metal-alkyl bond functionalization. I will present quantum-mechanical modeling studies on the mechanisms, reactivity, and selectivity of 6th-row main-group metal acetates compared to traditional transition metals for CH bond activation and oxygen functionalization reactions of light alkanes (Science 2014, 343, 1232-1237).

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