THEORETICALLY EXPLORING METHYLATION EFFECTS ON SOLVATED MULTI-HYDROGEN BONDING AMMONIUM PERCHLORATE SYSTEMS

Methyl substituents are introduced into solvated ammonium perchlorate (AP) systems to explicate the effects of methylation on localized hydrogen-bonding. Methylation systems are modeled using density functional theory (DFT) B3LYP type with 4-31G(d, p), 6-311+(2d, p) basis set methods, indicating that whichever methyl group is substituted at the proton site in an ammonium ion or solvent, both methyl groups cease to H-bond, as evidence by elongation of the neighboring bond and characteristic red-shifts in the frequency of vibration. The energy barriers to the conversion from reactants to products in solvated AP systems are also discussed herein to help to elucidate the relationship solubility and H-bonding.