Diol-Mediated versus Water-Mediated Proton Transfer Reactions
نویسندگان
چکیده
The triple-proton-transfer reactions of 8H-1,8-naphthyridin-2-one (8H-naph) have been investigated by employing different ab initio quantum mechanical methods. The proton transfer reactions studied were facilitated through complexation of 8H-naph with a 1,3-propanediol molecule or two adjacent water molecules. Identical proton transfer reactions were studied using a model system of 8Hnaph to investigate the validity of computational approaches that use model systems to study more complex systems. The solvent effects on the structures were investigated for comparison to the initial gas phase calculations. The potential energy, reaction force, and work profiles were studied along the intrinsic reaction coordinate to monitor the developing proton transfer reactions.
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