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Optical properties of light-emitting nematic liquid crystals: A joint experimental and theoretical study


Jerome Cornil


Alicia Liedtke

Mary O'Neill

Stephen M. Kelly

Stuart P. Kitney

Bernard van Averbeke

Pol Boudard

David Beljonne


Je?ro?me Cornil


Semiempirical quantum-chemical calculations are used to simulate the optical properties of a series of green light-emitting nematic liquid crystals containing fluorene, thiophene, or thienothiophene groups with solid-state photoluminescence quantum efficiencies up to 0.36. We use a simple model of two parallel and closely spaced molecules in an anticofacial configuration to study intermolecular interactions in the solid state and slide one past the other to mimic the high orientational and low positional order of the nematic phase. We find that switching between H and J aggregates can be triggered by longitudinal displacements of the molecules with respect to one another by an extent that closely follows the chemical structure of the interacting chromophores. We discuss the implications of aggregate formation for efficient light emission in conjugated oligomers and polymers that show nematic or smectic order. © 2010 American Chemical Society.


Liedtke, A., O'Neill, M., Kelly, S. M., Kitney, S. P., van Averbeke, B., Boudard, P., …Cornil, J. (2010). Optical properties of light-emitting nematic liquid crystals: A joint experimental and theoretical study. Journal of Physical Chemistry B, 114(37), 11975-11982.

Journal Article Type Article
Acceptance Date Jun 22, 2010
Online Publication Date Aug 31, 2010
Publication Date Sep 23, 2010
Deposit Date Nov 13, 2014
Journal Journal Of Physical Chemistry B
Print ISSN 1520-6106
Electronic ISSN 1520-5207
Publisher American Chemical Society
Peer Reviewed Peer Reviewed
Volume 114
Issue 37
Pages 11975-11982
Keywords differential-overlap technique, field-effect transistors, organic electroluminescence, conjugated oligomers, polymer networks, polarized electroluminescence, interchain interactions, intermediate neglect charge-transport exciton model, liquid crystals, RE
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