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Inne
Nature of bonding in substituted polyacetylene: a combined AIM-ELF analysis.
Autorzy
Rok wydania
2010
Czasopismo
Journal of Molecular Structure
Numer woluminu
976
Strony
392-396
DOI
10.1016/j.molstruc.2010.03.080
Kolekcja
Język
Angielski
Typ publikacji
Artykuł
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.
Słowa kluczowe
Polyacetylene, AIM, ELF, Nature of bond
Adres publiczny
http://dx.doi.org/ 10.1016/j.molstruc.2010.03.080
Strona internetowa wydawcy
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