Skip to main content
padlock icon - secure page this page is secure

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

Download Article:
 Download
(PDF 227.3 kb)
 
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/ρ 2(∇(∇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.
No References for this article.
No Supplementary Data.
No Article Media
No Metrics

Keywords: AROMATICITY; BONDING; CONCEPTUAL DFT; ELECTRON DENSITY; ELECTRON LOCALIZATION

Document Type: Research Article

Affiliations: 1: Department of Physical Chemistry, University of Geneva, 30, quai Ernest-Ansermet, CH-1211 Geneva 4, Switzerland; K. Gumiński Department of Theoretical Chemistry, Faculty of Chemistry, Jagiellonian University, R. Ingardena 3, 30-060 Krakow, Poland. [email protected] 2: K. Gumiński Department of Theoretical Chemistry, Faculty of Chemistry, Jagiellonian University, R. Ingardena 3, 30-060 Krakow, Poland 3: Department of Physical Chemistry, University of Geneva, 30, quai Ernest-Ansermet, CH-1211 Geneva 4, Switzerland 4: Department of Physical Chemistry, University of Geneva, 30, quai Ernest-Ansermet, CH-1211 Geneva 4. [email protected]

Publication date: April 1, 2013

More about this publication?
  • International Journal for Chemistry and Official Membership Journal of the Swiss Chemical Society (SCS) and its Divisions

    CHIMIA, a scientific journal for chemistry in the broadest sense, is published 10 times a year and covers the interests of a wide and diverse readership. Contributions from all fields of chemistry and related areas are considered for publication in the form of Review Articles and Notes. A characteristic feature of CHIMIA are the thematic issues, each devoted to an area of great current significance.

  • Editorial Board
  • Information for Authors
  • Subscribe to this Title
  • Information for Advertisers
  • Ingenta Connect is not responsible for the content or availability of external websites
  • Access Key
  • Free content
  • Partial Free content
  • New content
  • Open access content
  • Partial Open access content
  • Subscribed content
  • Partial Subscribed content
  • Free trial content
Cookie Policy
X
Cookie Policy
Ingenta Connect website makes use of cookies so as to keep track of data that you have filled in. I am Happy with this Find out more