@Article{Chimia_67_253, author = {P. {De Silva} and J. Korchowiec and N.J.S. Ram and T.A. Wesolowski}, title = {{Extracting Information about Chemical Bonding from Molecular Electron Densities via Single Exponential Decay Detector (SEDD)}}, journal= {Chimia}, ISSN = {0009-4293}, volume= {67}, number= {4}, pages = {253-256}, url = {http://www.ingentaconnect.com/content/scs/chimia/2013/00000067/00000004/art00014}, eprint= {http://www.unige.ch/sciences/chifi/publis/refs_pdf/ref01355.pdf}, doi= {10.2533/chimia.2013.253}, keywords= {aromaticity;bonding;conceptual DFT;electron density;electron localization}, abstract = {{The recently introduced molecular descriptor (Single Exponential Decay Detector - SEDD) [P. de Silva, J. Korchowiec, T. A. Wesolowski, {\em ChemPhysChem} 2012, {\em 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/{\em $\rho$}$^2$(∇(∇{\em $\rho$}/{\em $\rho$})$^2$)$^2$}. Either experimental or computed densities $\rho$(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.}}, year = {2013} }