Understanding of the stability of acyclic nitronic acids in the light of molecular electron density theory.
Electron localization function
Electronic structure
Molecular electron density theory
Molecular electrostatic potential
Nitronic acids
Journal
Journal of molecular graphics & modelling
ISSN: 1873-4243
Titre abrégé: J Mol Graph Model
Pays: United States
ID NLM: 9716237
Informations de publication
Date de publication:
29 Feb 2024
29 Feb 2024
Historique:
received:
31
01
2024
revised:
23
02
2024
accepted:
28
02
2024
medline:
7
3
2024
pubmed:
7
3
2024
entrez:
6
3
2024
Statut:
aheadofprint
Résumé
In the present work, the electronic structure and stability of acyclic nitronic acids were studied. Depending on the different substituents, the analyzed compounds can be classified as pseudo(mono)radical or zwitterionic nitronic acids. ELF topological analysis of the electron density of nitronic acids containing in their structure EWG substituent (-NO
Identifiants
pubmed: 38447295
pii: S1093-3263(24)00054-8
doi: 10.1016/j.jmgm.2024.108754
pii:
doi:
Types de publication
Journal Article
Langues
eng
Sous-ensembles de citation
IM
Pagination
108754Informations de copyright
Copyright © 2024 The Author(s). Published by Elsevier Inc. All rights reserved.
Déclaration de conflit d'intérêts
Declaration of competing interest The authors declare that they have no known competing financial interests or personal relationships that could have appeared to influence the work reported in this paper.