Understanding the Effect of Conformation on Hole Delocalization in Poly(dimethylsilane).

Published in: Journal of the American Chemical Society (2018)

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.

Keyphrases

density functional theory
molecular dynamics
molecular dynamics simulations
single molecule
crystal structure