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

Published inChimia, vol. 67, no. 4, p. 253-256
Publication date2013
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
  • Aromaticity
  • Bonding
  • Conceptual DFT
  • Electron density
  • Electron localization
Research groups
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. doi: 10.2533/chimia.2013.253
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Journal ISSN0009-4293
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Creation30/05/2013 10:58:00
First validation30/05/2013 10:58:00
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