Reaction force constant as a descriptor of the principle of non-perfect synchronization.
1,3-dipolar cycloadditions
Bell-Evans-Polanyi principle
Principle of non perfect synchronization
Reaction force constant
Journal
Journal of molecular modeling
ISSN: 0948-5023
Titre abrégé: J Mol Model
Pays: Germany
ID NLM: 9806569
Informations de publication
Date de publication:
10 Oct 2024
10 Oct 2024
Historique:
received:
15
08
2024
accepted:
17
09
2024
medline:
11
10
2024
pubmed:
11
10
2024
entrez:
10
10
2024
Statut:
epublish
Résumé
In this study, a small set of 1,3-dipolar cycloaddition reactions that proceed at the same exothermicity is presented. Our main objective was to extend the application of the reaction force constant concept to gain an understanding of the reactivity principles. Inspired by a recent article where we show that the Bell-Evans-Polanyi principle is fulfilled under the condition of an equal degree of (a)synchronicity, here, we demonstrate that the reaction force constant is also a suitable descriptor to quantify the principle of non-perfect synchronization proposed by Bernasconi as a way to understand deviations from the Bell-Evans-Polanyi principle. Reaction profiles
Identifiants
pubmed: 39387952
doi: 10.1007/s00894-024-06151-4
pii: 10.1007/s00894-024-06151-4
doi:
Types de publication
Journal Article
Langues
eng
Sous-ensembles de citation
IM
Pagination
374Subventions
Organisme : ANID-Fondecyt
ID : 1231241 ; 11240351 ; 3200987
Organisme : ANID-Fondecyt
ID : 1231241 ; 11240351 ; 3200987
Organisme : ANID-Fondecyt
ID : 1231241 ; 11240351 ; 3200987
Organisme : ANID-Fondecyt
ID : 1231241 ; 11240351 ; 3200987
Organisme : ANID-Fondecyt
ID : 1231241 ; 11240351 ; 3200987
Organisme : ANID-Fondecyt
ID : 1231241 ; 11240351 ; 3200987
Organisme : ANID-Fondecyt
ID : 1231241 ; 11240351 ; 3200987
Organisme : ANID-Fondecyt
ID : 1231241 ; 11240351 ; 3200987
Organisme : ANID-Fondecyt
ID : 1231241 ; 11240351 ; 3200987
Informations de copyright
© 2024. The Author(s), under exclusive licence to Springer-Verlag GmbH Germany, part of Springer Nature.
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