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• W2003171005 abstract "Ladder-type polyenazine (LPEA, 2), a nitrogen-containing polymer analogous to polyacetylene (PA), is proposed, based on molecule 1 synthesized and characterized earlier.8 By using density functional theory calculations, we show that the ladder-type structure of the proposed polymer arises from the intramolecular S···N interactions, which reduce the bond length alternation of the polymer and hence lead to a significantly narrower bandgap compared to the parent PA. A σ-conjugated pathway is found along the ···S−S···N−N···S--S··· linkage due to the noncovalent S···N interactions and NN through-space interactions. The theoretically predicted electron affinity of the proposed LPEA lies in the range for n-type semiconductors. We examine the energy barrier from the equilibrium geometry to the geometry of uniform bond length pattern and find that the estimated energy barrier is very similar to that of the parent PA." @default.
• W2003171005 created "2016-06-24" @default.
• W2003171005 creator A5077690796 @default.
• W2003171005 creator A5082148855 @default.
• W2003171005 date "2009-07-22" @default.
• W2003171005 modified "2023-10-17" @default.
• W2003171005 title "Ladder-Type Polyenazine Based on Intramolecular S···N Interactions: A Theoretical Study of a Small-Bandgap Polymer" @default.
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• W2003171005 doi "https://doi.org/10.1021/ma901082z" @default.
• W2003171005 hasPublicationYear "2009" @default.
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