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
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. It is based on the state-of-the-art method called the bond-orbital projection which provide the strict (derived from first prnciples) criteria for bond orbitals to effectively form linear combinations with each other giving rise to electron delocalization. In contrast to the induced ring-current methods, the EDDB function is associated with the 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").
Development and implementation of the EDDB method for molecular systems containing RAHBs has been supported by the Polish National Agency for Academic Exchange under the Bekker's programme (grant no PPN/BEK/2019/1/00219).
How is EDDB defined?
How does it perform?