TY - JOUR AU - De Silva, Piotr AU - Korchowiec, Jacek AU - Ram, Nirmal J.S. AU - Wesolowski, Tomasz A. TI - Extracting Information about Chemical Bonding from Molecular Electron Densities via Single Exponential Decay Detector (SEDD) PY - 2013 JF - Chimia JA - Chimia SN - 0009-4293 VL - 67 IS - 4 SP - 253 EP - 256 L1 - http://www.ingentaconnect.com/search/download?pub=infobike%3a%2f%2fscs%2fchimia%2f2013%2f00000067%2f00000004%2fart00014&mimetype=application%2fpdf&exitTargetId=1369138854632 L3 - http://www.ingentaconnect.com/content/scs/chimia/2013/00000067/00000004/art00014 L4 - http://www.unige.ch/sciences/chifi/publis/pics/double/ref01355.png M3 - 10.2533/chimia.2013.253 UR - http://dx.doi.org/10.2533/chimia.2013.253 KW - aromaticity KW - bonding KW - conceptual DFT KW - electron density KW - electron localization N2 - The recently introduced molecular descriptor (Single Exponential Decay Detector - SEDD) [P. de Silva, J. Korchowiec, T. A. Wesolowski, ChemPhysChem 2012, 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/ρ2(∇(∇ρ/ρ)2)2}. Either experimental or computed densities ρ(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. ID - 1355 ER -