Invoking chemical principles to predict the anions of dihydrooxazole family as prospective carbon capture moieties

Abstract

The present study investigates 17 under-explored isomers of dihydrooxazole family, including oxazoline, oxadiazoline and oxatriazoline and their proposed anions as potential azolate based CO2 capture systems, using quantum chemical calculations. The presence of a π bond and –NH in the five-membered heterocyclic ring renders the isomers of dihydrooxazole family suitable for carbon capture, when deprotonated at the –NH nitrogen in the ring. Relative energies (ΔErel) of the isomers supported by their gas phase enthalpies of formation (ΔfH° (298.15 K)) and natural bond orbital (NBO) analysis, aided in the screening of stable anions suitable for CO2 capture. The deprotonation energies (ΔH298) of the isomers could establish a relationship between stability and basicity of the anions. The CO2-anion interaction with the selected anions was found to be feasible resulting into stable carbamates. The proposed anions could be a new addition to the family of azolate based carbon capture moieties.