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




Marks, Michael
Anderson, Mary E.
Cundari, Thomas R.

Journal Title

Journal ISSN

Volume Title



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.


Creative Arts and Research Symposium
Creative Arts and Research Symposium