Carbon-hydrogen bond activation, especially for light and inert alkanes like methane, is a useful process in catalysis, which can convert these high energy content bonds into more valuable functional groups. CH bond activation research has typically been dominated by the use of both precious and Earth-abundant transition metals, although there has been recent development of main group reagents mimicking transition metal reactivity that show potential for catalysis applications. There has been some progress with these non-transition metal catalysts to activate methane, some that do include Group 13 elements, typically those employing the Frustrated Lewis pair concepts. This computational study will explore multiple bonded mono-valent Group 13 (B, Al, Ga) elements in complexes to activate light alkanes like methane, as Group 13 multiple bonds, namely those between aluminum, can be extremely reactive due to the Lewis acidity of the metals and the high singlet diradical character of Al=E bonds. The basis of our general catalyst will feature a formal double bond between two like or mixed Group 13 atoms inspired by experimentally known compounds, the ligands chosen for study will be similar to those used experimentally as the Group 13 triels will likely form 3 bonds due to their three free valence electrons.

Activation of carbon-hydrogen bonds by complexes involving multiply bonded group 13 elements

ACS Fall 2021

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