Ayarde-Henríquez, LeandroGuerra, CristianDuque-Noreña, MarioChamorro, Eduardo2023-10-242023-10-242023-05Physical Chemistry Chemical Physics Open Access Volume 25, Issue 20, Pages 14274 - 1428415 May 202314639076https://repositorio.unab.cl/xmlui/handle/ria/53604Indexación: Scopus.This work reveals an underlying correlation between the topology and energetic features of matter configurations/rearrangements by exploiting two topological concepts, namely, structural stability and persistency, leading thus to a model capable of predicting activation energies at 0 K. This finding provides some answers to the difficulties of applying Thom's functions for extracting energetic information of rate processes, which has been a limitation for exact, biological, and technological sciences. A linear relationship between the experimental barriers of 17 chemical reactions and both concepts was found by studying these systems’ topography along the intrinsic reaction coordinate. Such a procedure led to the model , which accurately predicts the activation energy in reacting systems involving organic and organometallic compounds under different conditions, e.g., the gas-phase, solvent media, and temperature. This function was further recalibrated to enhance its predicting capabilities, generating the equation for this procedure, characterized by a squared Pearson correlation coefficient (r2 = 0.9774) 1.1 times higher. Surprisingly, no improvement was observed.enCorrelation methodsForecastingOrganometallicsStabilityTopographyTopologyArtículoCC BY 3.0 DEED10.1039/d3cp01008b