Modeling Bifunctional Routes to Alkane Activation by Using a Metal Lewis Acid and a Non-Metal Lewis Base

The goal of the research is to find safer and less expensive conversion of CH4 into a liquid surrogate, e.g., into methanol (CH3OH), making the transportation of CH3OH more cost efficient. Using density functional theory to model metal – we can calculate the impact on activation barriers of the bioinspired metal compounds used in experimentation (late 3d metal MII ions Co - Zn). We computed a “baseline” pre-protiated system with ΔH‡ = 37.3 kcal/mol. The model bifunctional catalyst contains two functional groups –a metal (Lewis acid) and a non-metal (Lewis base) used for the cooperative activation of methane. Changing of the metal’s coordination environment computed a change from baseline ± 1 kcal/mol. Fluorinating the 3 C-H bonds of the imidazole yields a calculated range of ΔH‡ of 4½ kcal/mol, greater than other models aside from changing the central metal ion. The calculations show promise in using these bioinspired metal compounds.