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Understanding the Effect of Conformation on Hole Delocalization in Poly(dimethylsilane)
Milena Jovanovic1,2, Josef Michl1,2
1Department of Chemistry and Biochemistry , University of Colorado , Boulder , Colorado 80309-0215 , United States.
Journal of the American Chemical Society
|August 18, 2018
Abstract:
Density functional theory calculations confirm that the simple explanation of the origin of the striking conformational dependence of σ-electron localization/delocalization in polysilanes offered by the extremely simple Ladder C model is correct.
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