Proton Transfer Dynamics in Aromatic Systems
Summary
Proton transfer in aromatic frameworks lies at the heart of numerous chemical and biological processes, spanning from enzyme catalysis to the function of organic electronic materials. Within these cyclic, conjugated molecules, hydrogen bonds can facilitate rapid relocation of protons along bridges that connect donor and acceptor sites. The dynamics of such transfers depend sensitively on the underlying potential energy surface, the degree of delocalisation of electronic density and the influence of surrounding media. In some instances, low-barrier hydrogen bonds enable almost barrierless migration, leading to pronounced proton delocalisation even at ambient temperature. Quantum nuclear effects, including tunnelling and zero-point motion, can further modulate transfer rates, while solvent polarity, crystalline environment and temperature govern the accessibility of distinct minima. A detailed understanding of these factors not only illuminates fundamental aspects of aromatic bonding and reactivity but also informs the design of proton-conducting materials, responsive molecular switches and bioinspired catalysts.
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Proton Transfer Dynamics in Aromatic Systems publication trend
The graph below shows the total number of articles in proton transfer dynamics in aromatic systems across all publications each year (not limited to Nature Index journals).
Technical terms
Proton transfer: Movement of a proton between a hydrogen-bond donor and acceptor.
Aromatic system: Cyclic molecule with a conjugated π-electron framework.
Hydrogen bond: Non-covalent interaction in which a hydrogen atom bridges two electronegative atoms.
Low-Barrier Hydrogen Bond (LBHB): A hydrogen bond featuring a minimal energy barrier for proton relocation, leading to enhanced delocalisation.
Car–Parrinello molecular dynamics (CPMD): Ab initio technique integrating electronic structure calculations with Newtonian propagation of nuclei.
Metadynamics: Computational method that accelerates sampling by adding history-dependent biases to selected reaction coordinates.
References
- Unraveling the Nature of Hydrogen Bonds of “Proton Sponges” Based on Car-Parrinello and Metadynamics Approaches. International Journal of Molecular Sciences (2023).
- Hydrogen bonds in quinoline N-oxide derivatives: first-principle molecular dynamics and metadynamics ground state study. Structural Chemistry (2015).
- Non-Covalent Forces in Naphthazarin—Cooperativity or Competition in the Light of Theoretical Approaches. International Journal of Molecular Sciences (2021).
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