UNIGE document Scientific Article
previous document  unige:28399  next document
add to browser collection
Title

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

Authors
Korchowiec, Jacek
Ram J. S., Nirmal
Published in Chimia. 2013, vol. 67, no. 4, p. 253-256
Abstract 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.
Keywords AromaticityBondingConceptual DFTElectron densityElectron localization
Identifiers
Full text
Article (Published version) (229 Kb) - public document Free access
Structures
Research group Groupe Wesolowski
Citation
(ISO format)
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. https://archive-ouverte.unige.ch/unige:28399

289 hits

69 downloads

Update

Deposited on : 2013-06-05

Export document
Format :
Citation style :