From data to insight: computational tools for rationalizing organometallic and organocatalytic reactivity

Advances in computational chemistry increasingly emphasize that generating data is only the first step; transforming it into understanding and predictive insight is the ultimate goal. This Perspective illustrates how computational studies can evolve from raw energies and coordinates to actionable mechanistic knowledge. Focusing on the ring-opening polymerization of cyclic polar monomers, and by combining complementary computational tools, including the Activation Strain Model to quantify geometric strain, steric descriptors, and Non-covalent Interaction analysis to identify stabilizing interactions, we dissect the energetic and structural factors governing reactivity in both metal-centered and hydrogen-bond-driven organocatalysts. This integrated approach provides a unified framework to rationalize reactivity across organometallic and organocatalytic systems, highlighting how catalyst topology, sterics, and noncovalent networks shape reaction pathways and bridging conceptual gaps between diverse catalytic platforms. Non-covalent Interaction; Ring-Opening Polymerization; Activation Strain Model; Steric Descriptors; Organocatalysis and Organometallic Catalysis; Catalyst Design; Computational Chemistry.