There has been increasing interest in developing new materials for CO2 capture. One of the approaches is to synthesize polymer membrane using the imidazole derivatives as the monomer. These imidazole derivatives are able to react with aqueous CO2 to form bicarbonate anion, thus helping the CO2 transportation. In order to better understand the acid/base and thermophysical properties of imidazole derivatives, we employed quantum mechanics and molecular dynamics methods to calculate the proton affinities, densities and free volumes of a variety of imidazole derivatives. From our simulations, a quantitative characterization of the effect of various exocyclic substituents on the proton affinity of imidazole was achieved. In particular, we found that electron-donating groups are able to increase the proton affinity of imidazole. In addition, the calculated thermophysical properties were in excellent with experiment. These results will be helpful for future experimental design of new materials to be used for CO2 capture.

Computational study on the proton affinity and thermophysical properties of imidazole derivatives

245th National Meeting (2013)

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.