Charge Transport Properties in Discotic Liquid Crystals: A Quantum-Chemical Insight into Structure-Property Relationships

Vincent Lemaur; Demetrio A. Da Silva Filho; Veaceslav Coropceanu; Matthias Lehmann; Yves Geerts; Jorge Piris; Michael G. Debije; Anick M. Van De Craats; Kittusamy Senthilkumar; Laurens D.A. Siebbeles; John M. Warman; Jean Luc Brédas; Jérôme Cornil

doi:10.1021/ja0390956

Charge Transport Properties in Discotic Liquid Crystals: A Quantum-Chemical Insight into Structure-Property Relationships

Vincent Lemaur, Demetrio A. Da Silva Filho, Veaceslav Coropceanu, Matthias Lehmann, Yves Geerts, Jorge Piris, Michael G. Debije, Anick M. Van De Craats, Kittusamy Senthilkumar, Laurens D.A. Siebbeles, John M. Warman, Jean Luc Brédas^*, Jérôme Cornil

^*Corresponding author for this work

Research output: Contribution to journal › Article › peer-review

481 Scopus citations

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.

Original language	English (US)
Pages (from-to)	3271-3279
Number of pages	9
Journal	Journal of the American Chemical Society
Volume	126
Issue number	10
DOIs	https://doi.org/10.1021/ja0390956
State	Published - Mar 17 2004
Externally published	Yes

ASJC Scopus subject areas

Catalysis
General Chemistry
Biochemistry
Colloid and Surface Chemistry

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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, 126(10), 3271-3279. https://doi.org/10.1021/ja0390956

@article{53107156b61b4a79a4b59fcb7132e031,

title = "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.",

author = "Vincent Lemaur and {Da Silva Filho}, {Demetrio A.} and Veaceslav Coropceanu and Matthias Lehmann and Yves Geerts and Jorge Piris and Debije, {Michael G.} and {Van De Craats}, {Anick M.} and Kittusamy Senthilkumar and Siebbeles, {Laurens D.A.} and Warman, {John M.} and Br{\'e}das, {Jean Luc} and J{\'e}r{\^o}me Cornil",

year = "2004",

month = mar,

day = "17",

doi = "10.1021/ja0390956",

language = "English (US)",

volume = "126",

pages = "3271--3279",

journal = "Journal of the American Chemical Society",

issn = "0002-7863",

publisher = "American Chemical Society",

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}

Lemaur, V, Da Silva Filho, DA, Coropceanu, V, Lehmann, M, Geerts, Y, Piris, J, Debije, MG, Van De Craats, 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. https://doi.org/10.1021/ja0390956

TY - JOUR

T1 - Charge Transport Properties in Discotic Liquid Crystals

T2 - A Quantum-Chemical Insight into Structure-Property Relationships

AU - Lemaur, Vincent

AU - Da Silva Filho, Demetrio A.

AU - Coropceanu, Veaceslav

AU - Lehmann, Matthias

AU - Geerts, Yves

AU - Piris, Jorge

AU - Debije, Michael G.

AU - Van De Craats, Anick M.

AU - Senthilkumar, Kittusamy

AU - Siebbeles, Laurens D.A.

AU - Warman, John M.

AU - Brédas, Jean Luc

AU - Cornil, Jérôme

PY - 2004/3/17

Y1 - 2004/3/17

N2 - 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.

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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SN - 0002-7863

VL - 126

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EP - 3279

JO - Journal of the American Chemical Society

JF - Journal of the American Chemical Society

IS - 10

ER -

Charge Transport Properties in Discotic Liquid Crystals: A Quantum-Chemical Insight into Structure-Property Relationships

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