Charge transport properties in discotic liquid crystals : a quantum-chemical insight into structure-property relationships

V. Lemaur, D.A. Silva Filho, da, V. Coropceanu, M. Lehmann, Y.H. Geerts, J. Piris, M.G. Debije, A.M. Craats, van de, K. Senthilkumar, L.D.A. Siebbeles, J.M. Warman, J.L. Brédas, J. Cornil

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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.
LanguageEnglish
Pages3271-3279
JournalJournal of the American Chemical Society
Volume126
Issue number10
DOIs
StatePublished - 2004

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Liquid Crystals
Transport properties
Liquid crystals
Charge transfer
Pulse Radiolysis
Radiolysis
Molecules
Microwaves
Derivatives
hexaazatrinaphthylene
triphenylene

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Lemaur, V., Silva Filho, da, D. A., Coropceanu, V., Lehmann, M., Geerts, Y. H., Piris, J., ... Cornil, J. (2004). Charge transport properties in discotic liquid crystals : a quantum-chemical insight into structure-property relationships. Journal of the American Chemical Society, 126(10), 3271-3279. DOI: 10.1021/ja0390956
Lemaur, V. ; Silva Filho, da, D.A. ; Coropceanu, V. ; Lehmann, M. ; Geerts, Y.H. ; Piris, J. ; Debije, M.G. ; Craats, van de, A.M. ; Senthilkumar, K. ; Siebbeles, L.D.A. ; Warman, J.M. ; Brédas, J.L. ; Cornil, J./ Charge transport properties in discotic liquid crystals : a quantum-chemical insight into structure-property relationships. In: Journal of the American Chemical Society. 2004 ; Vol. 126, No. 10. pp. 3271-3279
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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.",
author = "V. Lemaur and {Silva Filho, da}, D.A. and V. Coropceanu and M. Lehmann and Y.H. Geerts and J. Piris and M.G. Debije and {Craats, van de}, A.M. and K. Senthilkumar and L.D.A. Siebbeles and J.M. Warman and J.L. Br{\'e}das and J. Cornil",
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Lemaur, V, Silva Filho, da, DA, Coropceanu, V, Lehmann, M, Geerts, YH, Piris, J, Debije, MG, Craats, van de, AM, Senthilkumar, K, Siebbeles, LDA, Warman, JM, Brédas, JL & Cornil, J 2004, 'Charge transport properties in discotic liquid crystals : a quantum-chemical insight into structure-property relationships' Journal of the American Chemical Society, vol. 126, no. 10, pp. 3271-3279. DOI: 10.1021/ja0390956

Charge transport properties in discotic liquid crystals : a quantum-chemical insight into structure-property relationships. / Lemaur, V.; Silva Filho, da, D.A.; Coropceanu, V.; Lehmann, M.; Geerts, Y.H.; Piris, J.; Debije, M.G.; Craats, van de, A.M.; Senthilkumar, K.; Siebbeles, L.D.A.; Warman, J.M.; Brédas, J.L.; Cornil, J.

In: Journal of the American Chemical Society, Vol. 126, No. 10, 2004, p. 3271-3279.

Research output: Contribution to journalArticleAcademicpeer-review

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AU - Lemaur,V.

AU - Silva Filho, da,D.A.

AU - Coropceanu,V.

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AU - Geerts,Y.H.

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AU - Senthilkumar,K.

AU - Siebbeles,L.D.A.

AU - Warman,J.M.

AU - Brédas,J.L.

AU - Cornil,J.

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AB - 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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Lemaur V, Silva Filho, da DA, Coropceanu V, Lehmann M, Geerts YH, Piris J et al. Charge transport properties in discotic liquid crystals : a quantum-chemical insight into structure-property relationships. Journal of the American Chemical Society. 2004;126(10):3271-3279. Available from, DOI: 10.1021/ja0390956