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Understanding the Effect of Conformation on Hole Delocalization in Poly(dimethylsilane)
- 1.0494829 - ÚOCHB 2019 RIV US eng J - Journal Article
Jovanovic, Milena - Michl, Josef
Understanding the Effect of Conformation on Hole Delocalization in Poly(dimethylsilane).
Journal of the American Chemical Society. Roč. 140, č. 36 (2018), s. 11158-11160. ISSN 0002-7863. E-ISSN 1520-5126
Institutional support: RVO:61388963
Keywords : sigma conjugation * high polymers * band
OECD category: Physical chemistry
Impact factor: 14.695, year: 2018
Density functional theory calculations confirm that the simple explanation of the origin of the striking conformational dependence of sigma-electron localization/delocalization in polysilanes offered by the extremely simple Ladder C model is correct.
Permanent Link: http://hdl.handle.net/11104/0287891
Number of the records: 1