A simple topology-based model for predicting the activation barriers of reactive processes at 0 K

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dc.contributor.authorAyarde-Henríquez, Leandro
dc.contributor.authorGuerra, Cristian
dc.contributor.authorDuque-Noreña, Mario
dc.contributor.authorChamorro, Eduardo
dc.date.accessioned2023-10-24T19:35:33Z
dc.date.available2023-10-24T19:35:33Z
dc.date.issued2023-05
dc.descriptionIndexación: Scopus.es
dc.description.abstractThis 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.es
dc.description.urihttps://www-scopus-com.recursosbiblioteca.unab.cl/record/display.uri?eid=2-s2.0-85159704318&origin=resultslist&sort=plf-f&src=s&nlo=&nlr=&nls=&sid=abcd3c6e5646bd73673983d707631c3f&sot=aff&sdt=cl&cluster=scofreetoread%2c%22all%22%2ct&sl=34&s=AF-ID%2860002636%29+AND+SUBJAREA%28PHYS%29&relpos=112&citeCnt=0&searchTerm=
dc.identifier.citationPhysical Chemistry Chemical Physics Open Access Volume 25, Issue 20, Pages 14274 - 1428415 May 2023es
dc.identifier.doi10.1039/d3cp01008b
dc.identifier.issn14639076
dc.identifier.urihttps://repositorio.unab.cl/xmlui/handle/ria/53604
dc.language.isoenes
dc.publisherRoyal Society of Chemistryes
dc.rights.licenseCC BY 3.0 DEED
dc.rights.urihttps://creativecommons.org/licenses/by/3.0/
dc.subjectCorrelation methodses
dc.subjectForecastinges
dc.subjectOrganometallicses
dc.subjectStabilityes
dc.subjectTopographyes
dc.subjectTopologyes
dc.titleA simple topology-based model for predicting the activation barriers of reactive processes at 0 Kes
dc.typeArtículoes
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