eddb.pl

Dariusz W. Szczepanik1,2

1  Department of Theoretical Chemistry, Jagiellonian University
    Faculty of Chemistry, Gronostajowa 2, 30-387 Krakow, Poland
2  Institute of Computational Chemistry and Catalysis, University of Girona
    C/ Maria Aurèlia Capmany, 69, 17003 Girona, Catalonia, Spain



PL  What is EDDB?

The Electron Density of Delocalized Bonds (EDDB) enables one to visualize and quantify chemical resonance, aromaticity, hyper- and multicenter bonding in a wide range of chemical species. It relies on the following decomposition scheme:


The quantitative predictions of global and local aromaticity by EDDB are in excellent agreement with a wide range of descriptors based on structural, magnetic, and electronic-structure criteria of aromaticity. There are several important features, however, that set the EDDB method apart from other aromaticity descriptors:

The RunEDDB program is an R-based implementation of the EDDB method, and its current version works with Gaussian formatted checkpoint files for closed- and open-shell systems at the HF/DFT theory level.

PL  Theoretical background


 
 
 

Last update:    2019-05-22