In silico designing of Si- and Ge-doped imidazolium: a new heterocyclic aromatic superacid

Si- and Ge-doped imidazolium has been designed to analyze their stability, reactivity, and aromaticity. The first principle calculation on twelve different systems reveals their superacid nature. Gibbs’s free energies of deprotonation are found to be greater than 300 kcal/mol. The stability and local reactivity have been analyzed in the light of several conceptual density functional theory-based reactivity descriptors like hardness, electrophilicity, philicity, etc. Nucleus-independent chemical shift (NICS) values support their aromatic nature. The calculation of dual descriptors and multiphilic descriptors lend additional support in terms of nucleophilic and electrophilic regions inside the molecules.