aromaticity.eu

Szczepanik Research Group

K. Guminski Department of Theoretical Chemistry
Faculty of Chemistry, Jagiellonian University in Cracov
Gronostajowa 2, 30-387 Krakow, Poland
E-mail: dariusz.szczepanik@uj.edu.pl

PL  About 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.
A new python3-based implementation of the EDDB method is under active development and new functionalities are being implemented (i.e. porting to ORCA/QChem/GAMESS, energetic analysis, spin-resolved analysis, post-HF wavefunctions, etc.).

 

PL  Installation

The latest versions of the required software can be found under the links below: To install and configure RunEDDB under Windows 10/11 please follow the steps described in the video below:
 
If you installed different version of CRAN please remember to modify the CRAN_VERSION variable at the beginning of the RunEDDB.bat file.
 
To install and configure RunEDDB in $HOME under Debian/Ubuntu just copy the following command and paste in linux terminal:

 
sudo apt install r-base && wget -q http://www.aromaticity.eu/RunEDDB.R -O ~/RunEDDB.R && sed -i -e "\$aalias\ runeddb=\'OPENBLAS_NUM_THREADS=1 OMP_NUM_THREADS=1 MKL_NUM_THREADS=1 Rscript --vanilla \~\/RunEDDB.R\'" ~/.bashrc && source ~/.bashrc
 

PL  Quick Start

PL  Gallery

Electron delocalization in porphyrin nano-ring c-P6[e6] (turn on subtitles)


 
Dissection of σ- and π-components of the EDDBG(r) function in the C480 nanotube


 
Double (σ+π)-aromaticity in cyclo[18]carbon at cumulenic (TS) geometry


 
Hyperconjugative π−aromaticity


 
Porphyrinoids


 

 
Transition-state metallacycle with Craig–Möbius-like σ-aromaticity


 
Metallacycles


 

 
Radicals


 

 
Polycyclic Aromatic Hydrocarbons


 

 
Annulenes


 

 
Chemical Reactions


 

 
Biomolecules