A simple topology-based model for predicting the activation barriers of reactive processes at 0 K-Reference-Cited by-同舟云学术

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

Published:2023 Issue:20 Volume:25 Page:14274-14284
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Ayarde-Henríquez Leandro¹²^ORCID,Guerra Cristian³⁴,Duque-Noreña Mario³,Chamorro Eduardo³^ORCID

Affiliation:

1. School of Physics, Trinity College Dublin, College Green Dublin 2, Ireland

2. Centro de Química Teórica & Computacional (CQT&C), Departamento de Ciencias Químicas, Avenida República 275, 8370146, Santiago de Chile, Chile

3. Facultad de Ciencias Exactas, Centro de Química Teórica & Computacional (CQT&C), Departamento de Ciencias Químicas, Universidad Andrés Bello, Avenida República 275, 8370146, Santiago de Chile, Chile

4. Facultad de Ciencias Básicas, Grupo de Química Computacional, Universidad de Córdoba, Carrera 6 No. 77–305, Montería, Córdoba, Colombia

Abstract

A fundamental correlation exists between the barrier of reactive processes and the structural stability concept, which can be cast into a model for predicting energy threshold in reactions involving organic and organometallic compounds.

Funder

Fondo Nacional de Desarrollo Científico y Tecnológico

Agencia Nacional de Investigación y Desarrollo

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2023/CP/D3CP01008B

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