Abstract
Abstract The electron transport capabilities of helically twisted molecules were theoretically evaluated based on the decay constant of the exchange interaction (βJ) between terminal nitronyl nitroxide radicals using broken-symmetry unrestricted density functional theory (UDFT) calculations. A small βJ value (βJ = 0.16 Å−1) was estimated for a homogeneously π-extended helicene consisting of a helically fused oligo-phenanthrenes, which is less than half that of the original carbohelicene (βJ = 0.39 Å−1) and comparable to that of rylene (βJ = 0.13 Å−1). The excellent electron transport capability suggested by the small βJ of the π-extended helicene can be attributed to the olefinic electronic nature found inside the helical framework.
Published Version
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