Cargando…
Low-Energy Transformation Pathways between Naphthalene Isomers
The transformation pathways between low-energy naphthalene isomers are studied by investigating the topology of the energy landscape of this astrophysically relevant molecule. The threshold algorithm is used to identify the minima basins of the isomers on the potential energy surface of the system a...
Autores principales: | , , , |
---|---|
Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
MDPI
2023
|
Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10420886/ https://www.ncbi.nlm.nih.gov/pubmed/37570748 http://dx.doi.org/10.3390/molecules28155778 |
_version_ | 1785088828011184128 |
---|---|
author | Salomon, Grégoire Tarrat, Nathalie Schön, J. Christian Rapacioli, Mathias |
author_facet | Salomon, Grégoire Tarrat, Nathalie Schön, J. Christian Rapacioli, Mathias |
author_sort | Salomon, Grégoire |
collection | PubMed |
description | The transformation pathways between low-energy naphthalene isomers are studied by investigating the topology of the energy landscape of this astrophysically relevant molecule. The threshold algorithm is used to identify the minima basins of the isomers on the potential energy surface of the system and to evaluate the probability flows between them. The transition pathways between the different basins and the associated probabilities were investigated for several lid energies up to 11 eV, this value being close to the highest photon energy in the interstellar medium (13.6 eV). More than a hundred isomers were identified and a set of 23 minima was selected among them, on the basis of their energy and probability of occurrence. The return probabilities of these 23 minima and the transition probabilities between them were computed for several lid energies up to 11 eV. The first connection appeared at 3.5 eV while all minima were found to be connected at 9.5 eV. The local density of state was also sampled inside their respective basins. This work gives insight into both energy and entropic barriers separating the different basins, which also provides information about the transition regions of the energy landscape. |
format | Online Article Text |
id | pubmed-10420886 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2023 |
publisher | MDPI |
record_format | MEDLINE/PubMed |
spelling | pubmed-104208862023-08-12 Low-Energy Transformation Pathways between Naphthalene Isomers Salomon, Grégoire Tarrat, Nathalie Schön, J. Christian Rapacioli, Mathias Molecules Article The transformation pathways between low-energy naphthalene isomers are studied by investigating the topology of the energy landscape of this astrophysically relevant molecule. The threshold algorithm is used to identify the minima basins of the isomers on the potential energy surface of the system and to evaluate the probability flows between them. The transition pathways between the different basins and the associated probabilities were investigated for several lid energies up to 11 eV, this value being close to the highest photon energy in the interstellar medium (13.6 eV). More than a hundred isomers were identified and a set of 23 minima was selected among them, on the basis of their energy and probability of occurrence. The return probabilities of these 23 minima and the transition probabilities between them were computed for several lid energies up to 11 eV. The first connection appeared at 3.5 eV while all minima were found to be connected at 9.5 eV. The local density of state was also sampled inside their respective basins. This work gives insight into both energy and entropic barriers separating the different basins, which also provides information about the transition regions of the energy landscape. MDPI 2023-07-31 /pmc/articles/PMC10420886/ /pubmed/37570748 http://dx.doi.org/10.3390/molecules28155778 Text en © 2023 by the authors. https://creativecommons.org/licenses/by/4.0/Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (https://creativecommons.org/licenses/by/4.0/). |
spellingShingle | Article Salomon, Grégoire Tarrat, Nathalie Schön, J. Christian Rapacioli, Mathias Low-Energy Transformation Pathways between Naphthalene Isomers |
title | Low-Energy Transformation Pathways between Naphthalene Isomers |
title_full | Low-Energy Transformation Pathways between Naphthalene Isomers |
title_fullStr | Low-Energy Transformation Pathways between Naphthalene Isomers |
title_full_unstemmed | Low-Energy Transformation Pathways between Naphthalene Isomers |
title_short | Low-Energy Transformation Pathways between Naphthalene Isomers |
title_sort | low-energy transformation pathways between naphthalene isomers |
topic | Article |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10420886/ https://www.ncbi.nlm.nih.gov/pubmed/37570748 http://dx.doi.org/10.3390/molecules28155778 |
work_keys_str_mv | AT salomongregoire lowenergytransformationpathwaysbetweennaphthaleneisomers AT tarratnathalie lowenergytransformationpathwaysbetweennaphthaleneisomers AT schonjchristian lowenergytransformationpathwaysbetweennaphthaleneisomers AT rapaciolimathias lowenergytransformationpathwaysbetweennaphthaleneisomers |