A simple topology-based model for predicting the activation barriers of reactive processes at 0 K
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Archivos
Fecha
2023-05
Profesor/a Guía
Facultad/escuela
Idioma
en
Título de la revista
ISSN de la revista
Título del volumen
Editor
Royal Society of Chemistry
Nombre de Curso
Licencia CC
CC BY 3.0 DEED
Licencia CC
https://creativecommons.org/licenses/by/3.0/
Resumen
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.
Notas
Indexación: Scopus.
Palabras clave
Correlation methods, Forecasting, Organometallics, Stability, Topography, Topology
Citación
Physical Chemistry Chemical Physics Open Access Volume 25, Issue 20, Pages 14274 - 1428415 May 2023
DOI
10.1039/d3cp01008b