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) function allows one to quantify and visualise electrons delocalized through the system of all (global) or selected (local) conjugated bonds in a wide range of aromatic species regardless of their size, topogy, and the electronic state. In contrast to the induced ring-current methods, the EDDB function is derived from unperturbed one-electron density and as such it is directly related to chemical resonanse and its structural and energetic consequences.
 
The EDDB method is under active development and new functionalities are being developed and implemented (i.e. porting to QChem/ADF/GAMESS, energetic analysis, spin-resolved analysis, post-HF wavefunctions, magnetic aromatizability, etc.).

 
Project supported by the EU Framework Programme for Research and Innovation Horizon 2020 (2014-2020) under the Marie Sklodowska-Curie Grant Agreement No 797335 ("MulArEffect").
 


 
 
 

Last update:    2020-04-18