Nature of bonding in substituted polyacetylene: A combined AIM–ELF analysis

• DOI: 10.1016/j.molstruc.2010.03.080
• Publication Date: 2010-04-06T20:09:29Z
• Authors: Piotr Durlak; Krzysztof Mierzwicki; Zdzisław Latajka; Henryk Ratajczak
• Keywords: Electron localization function; Polyacetylene; Atoms in molecules; Fluorine

Abstract Results of topological analysis of the electron density in the frameworks of the Bader’s theory of Atoms-in-Molecules (AIM) and analysis of the Becke and Edgecombe Electron Localization Function (ELF) on fluorine- and sulphur-substituted polyacetylenes are reported. AIM method indicates the presence of additional interaction between atoms in side chains. The lack of valence, disynaptic attractor basins V(F, F′) and V(S, S′) in ELF analysis support the conclusions of AIM about closed-shell type of F–F and S–S interactions.