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π-Electron Conjugation in Two Dimensions
Abstract
Organic oligomers and polymers with extended π-conjugation are the fundamental building blocks of organic electronic devices. Novel routes are being explored to create tailor-made organic materials, and recent progress in organic chemistry and surface chemistry has led to the synthesis of planar 2D polymers. Here we show how extending π-conjugation in the second dimension leads to novel materials with HOMO-LUMO gaps smaller than in 1D polymers built from the same parent molecular repeat unit. Density functional theory calculations on experimentally realized 2D polymers grant insight into HOMO-LUMO gap contraction with increasing oligomer size and show fundamental differences between 1D and 2D "band gap engineering". We discuss how the effects of cross-conjugation and dihedral twists affect the electronic gaps.
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Metadata
- Authors
- Gutzler, R., & Perepichka, D. F.
- Venue
- Journal of the American Chemical Society
- Publisher
- American Chemical Society (ACS)
- Published
- 2013-10-03
- Volume
- 135
- Issue
- 44
- Pages
- 16585-16594
- ISSN
- 0002-7863 (ISSN-L)
- 1520-5126
- OpenAlex
- W2317411269
- Cited by
- 265
- References
- 44
- FWCI
- 11.58
- Type
- journal article
- Language
- en
- Open access
- closed
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