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Charge Transport Properties in Discotic Liquid Crystals: A Quantum-Chemical Insight into Structure−Property Relationships
Abstract
We describe at the quantum-chemical level the main parameters that control charge transport at the molecular scale in discotic liquid crystals. The focus is on stacks made of triphenylene, hexaazatriphenylene, hexaazatrinaphthylene, and hexabenzocoronene molecules and derivatives thereof. It is found that a subtle interplay between the chemical structure of the molecules and their relative positions within the stacks determines the charge transport properties; the molecular features required to promote high charge mobilities in discotic materials are established on the basis of the calculated structure-property relationships. We predict a significant increase in the charge mobility when going from triphenylene to hexaazatrinaphthylene; this finding has been confirmed by measurements carried out with the pulse-radiolysis time-resolved microwave conductivity technique.
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Cites
Density-functional thermochemistry. III. The role of exact exchange
Becke, A. D. (1993) · The Journal of Chemical Physics · doi:10.1063/1.464913 · Cited by 103,767
Lee, C., Yang, W., & Parr, R. G. (1988) · Physical Review B · doi:10.1103/physrevb.37.785 · Cited by 100,874
te Velde, G., Bickelhaupt, F. M., Baerends, E. J., Fonseca Guerra, C., van Gisbergen, S. J. A., Snijders, J. G., & Ziegler, T. (2001) · Journal of Computational Chemistry · doi:10.1002/jcc.1056 · Cited by 10,152
Electron transfer reactions in chemistry. Theory and experiment
Marcus, R. A. (1993) · Reviews of Modern Physics · doi:10.1103/revmodphys.65.599 · Cited by 3,667
Cited by
Discotic Liquid Crystals for Opto-Electronic Applications
Kaafarani, B. R. (2011) · Chemistry of Materials · doi:10.1021/cm102117c · Cited by 513
Metadata
- Authors
- Lemaur, V., da Silva Filho, D. A., Coropceanu, V., Lehmann, M., Geerts, Y., Piris, J., Debije, M. G., van de Craats, A. M., Senthilkumar, K., Siebbeles, L. D. A., Warman, J. M., Brédas, J.-L., & Cornil, J.
- Venue
- Journal of the American Chemical Society
- Publisher
- American Chemical Society (ACS)
- Published
- 2004-02-21
- Volume
- 126
- Issue
- 10
- Pages
- 3271-3279
- ISSN
- 0002-7863 (ISSN-L)
- 1520-5126
- OpenAlex
- W1989060531
- Cited by
- 491
- References
- 4
- FWCI
- 17.17
- Type
- journal article
- Language
- en
- Open access
- closed
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- Lemaur, V., da Silva Filho, D. A., Coropceanu, V., Lehmann, M., Geerts, Y., Piris, J., Debije, M. G., van de Craats, A. M., Senthilkumar, K., Siebbeles, L. D. A., Warman, J. M., Brédas, J.-L., & Cornil, J. (2004). Charge Transport Properties in Discotic Liquid Crystals: A Quantum-Chemical Insight into Structure−Property Relationships. Journal of the American Chemical Society. https://doi.org/10.1021/ja0390956
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Contains information from the Semantic Scholar Academic Graph Datasets, made available under the ODC Attribution License (ODC-BY 1.0).
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