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

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 6^th-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).