protonaatio

Protonaatio is a term used in chemistry to denote the study of protonation events with emphasis on dynamic proton transfer and the resulting changes in molecular structure and reactivity. It covers both equilibrium aspects, such as pKa and proton affinity, and kinetic aspects, including transfer rates and mechanistic pathways. The concept is applied across aqueous and non-aqueous media, interfaces, and biological environments, where protons move between donors and acceptors.

Origin and scope: The term appears in contemporary discussions of proton-coupled processes and is sometimes used synonymously with protonation, but with a focus on the temporal and environmental context of proton attachment. The etymology draws from the word proton and a suffix indicating a process or action, signaling a emphasis on the processual nature of proton addition.

Methods: Experimental approaches include pH titrations, NMR, IR spectroscopy, and mass spectrometry to monitor protonation states; computational approaches use density functional theory, ab initio methods, and molecular dynamics to model proton transfer pathways, energy barriers, and solvent reorganization.

Key concepts: Proton affinity, pKa, proton transport networks, hydration shells, and proton-cation interaction potentials. In biochemistry and catalysis, protonaatio informs on active-site proton shuttling and acid-base catalysis.

Applications: Drug design involving protonatable sites, enzyme mechanism elucidation, proton-conduction materials, and fuel cell chemistry.

Limitations: Distinguishing protonation from proton transfer in complex systems can be challenging; the term is not universally adopted, and standard definitions may vary.