fr
Article scientifique
Accès libre
Anglais

Extracting Information about Chemical Bonding from Molecular Electron Densities via Single Exponential Decay Detector (SEDD)

Publié dansChimia, vol. 67, no. 4, p. 253-256
Date de publication2013
Résumé

The recently introduced molecular descriptor (Single Exponential Decay Detector - SEDD) [P. de Silva, J. Korchowiec, T. A. Wesolowski, ChemPhysChem 2012, 13, 3462] is used to visualize bonding patterns in molecules. In each point of space SEDD is simply related to the electron density: SEDD(r) = ln[1/ρ2(∇(∇ρ/ρ)2)2]. Either experimental or computed densities ρ(r) can be used to evaluate SEDD. Here, maps of SEDD are obtained from theoretical densities and reveal such features as core electrons, chemical bonds, lone pairs and delocalization in aromatic systems. It is shown that SEDD provides fingerprints of aromaticity, which can be separated into geometric and electronic effects.

Mots-clés
  • Aromaticity
  • Bonding
  • Conceptual DFT
  • Electron density
  • Electron localization
Groupe de recherche
Citation (format ISO)
DE SILVA, Piotr et al. Extracting Information about Chemical Bonding from Molecular Electron Densities via Single Exponential Decay Detector (SEDD). In: Chimia, 2013, vol. 67, n° 4, p. 253–256. doi: 10.2533/chimia.2013.253
Fichiers principaux (1)
Article (Published version)
accessLevelPublic
Identifiants
ISSN du journal0009-4293
607vues
278téléchargements

Informations techniques

Création30/05/2013 10:58:00
Première validation30/05/2013 10:58:00
Heure de mise à jour14/03/2023 20:17:52
Changement de statut14/03/2023 20:17:51
Dernière indexation16/01/2024 01:47:19
All rights reserved by Archive ouverte UNIGE and the University of GenevaunigeBlack