reaktiopolut

Reaktiopolut is a concept in chemistry referring to the set of alternate reaction pathways that connect a given set of reactants to products within a reaction network. It emphasizes the sequence of elementary steps, including intermediates and transition states, that a system may traverse under specified conditions. The term, derived from Finnish reakti- “reaction” and polut “paths,” is used primarily in theoretical and computational chemistry to discuss mechanistic possibilities rather than a single fixed mechanism.

In practice, reaktiopolut are identified using computational methods such as reaction-pathway searches, graph-based network analysis, and kinetic Monte Carlo simulations. They help assess which routes are kinetically or thermodynamically favorable, and how changes in temperature, solvent, or catalysts may shift pathway selection.

History and scope: The idea dates to early mechanistic chemistry, but systematic use arose with the advent of automatic pathway generation in the late 20th century, aided by advances in quantum chemistry and computer algorithms. The concept is especially relevant for complex systems where multiple competing routes exist, such as catalytic cycles, polymerization processes, and battery or energy storage chemistries.

Characteristics: Reaktiopolut can be branching, with multiple intermediates and parallel routes; each pathway has associated energy barriers and rate constants. The rate-determining step and relative barrier heights determine the dominant route under given conditions, while solvent effects and temperature can influence selectivity.

Applications: They are used in planning and optimizing organic syntheses, elucidating catalytic cycles, and modeling complex reaction networks in materials science and pharmaceutical development.

See also: Reaction mechanism; Potential energy surface; Reaction network theory.