화학공학소재연구정보센터
Journal of the American Chemical Society, Vol.140, No.36, 11158-11160, 2018
Understanding the Effect of Conformation on Hole Delocalization in Poly(dimethylsilane)
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.