期刊
CHIMIA
卷 67, 期 4, 页码 253-256出版社
SWISS CHEMICAL SOC
DOI: 10.2533/chimia.2013.253
关键词
Aromaticity; Bonding; Conceptual DFT; Electron density; Electron localization
资金
- International PhD-studies program at the Faculty of Chemistry Jagiellonian University within the Foundation for Polish Science MPD Program
- EU European Regional Development Fund
- Swiss National Science Foundation [200020/134791/1]
- Federal Commission for Scholarships for Foreign Students (FCS)
- Swiss National Science Foundation (SNF) [200020_134791] Funding Source: Swiss National Science Foundation (SNF)
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) = 1n[1/rho(2)(del(del rho/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.
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