Reaction Mechanisms in Chemical Processes

Reaction mechanisms are the detailed step-by-step descriptions of how chemical species transform through bond-making and bond-breaking events, traversing energy landscapes defined by intermediates and transition states. Unravelling these pathways is fundamental to the rational design of catalysts, the optimisation of industrial syntheses, the development of pharmaceuticals and the understanding of environmental processes. Progress in computational chemistry—especially density functional methods, intrinsic reaction coordinate mapping and advanced electron-density analyses—combined with ultrafast spectroscopic and in situ techniques, has enabled direct characterisation of transient species and quantification of activation barriers. Contemporary research spans gas-phase atmospheric reactions, biomolecular transformations and heterogeneous catalysis, with growing emphasis on sustainable processes, atomic-level precision and machine-learning approaches for mechanism prediction and classification.

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Reaction Mechanisms in Chemical Processes publication trend

The graph below shows the total number of articles in reaction mechanisms in chemical processes across all publications each year (not limited to Nature Index journals).

Technical terms

Intrinsic reaction coordinate (IRC): The minimum-energy pathway connecting reactants, transition state and products, showing continuous changes in molecular geometry and energy.

Transition state (TS): The highest-energy, fleeting configuration on the reaction pathway where bonds are in the process of breaking and forming.

Reaction force analysis (RFA): A technique that partitions the reaction path into regions of driving and retarding forces by analysing energy derivatives along the IRC.

Natural bond orbital (NBO) analysis: A method for evaluating electron density distribution and bonding interactions through natural atomic and bonding orbitals.

Synchronicity: The extent to which multiple bond-forming or bond-breaking events occur simultaneously in a concerted reaction.

Nucleophilic substitution (SN2): A bimolecular mechanism in which a nucleophile attacks an electrophilic centre as a leaving group departs in one concerted step.

References

1. Elucidating the Racemization Mechanism of Aliphatic and Aromatic Amino Acids by In Silico Tools. International Journal of Molecular Sciences (2023).
2. Investigation of the Gas-Phase Reaction of Nopinone with OH Radicals: Experimental and Theoretical Study. Atmosphere (2022).
3. New Insights into the (A)Synchronicity of Diels–Alder Reactions: A Theoretical Study Based on the Reaction Force Analysis and Atomic Resolution of Energy Derivatives. Molecules (2022).