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

Piotr de Silva, Jacek Korchowiec, Nirmal J. S. Ram, Tomasz A. Wesolowski

Research output: Contribution to journalConference articleResearchpeer-review

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) = 1n[1/rho(2)(del(del rho/rho)(2))(2)]Either experimental or computed densities rho(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.
Original languageEnglish
JournalChimia
Volume67
Issue number4
Pages (from-to)253-256
Number of pages4
ISSN0009-4293
DOIs
Publication statusPublished - 2013
Externally publishedYes
EventSCS Fall Meeting 2012 - , Switzerland
Duration: 13 Sep 2012 → …

Conference

ConferenceSCS Fall Meeting 2012
Country/TerritorySwitzerland
Period13/09/2012 → …

Keywords

  • Aromaticity
  • Bonding
  • Conceptual DFT
  • Electron density
  • Electron localization

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