Inspecting the Electronic Architecture and Semiconducting Properties of a Rosette-Like Supramolecular Columnar Liquid Crystal

Chemistry : a European Journal
Beatriz FeringánTeresa Sierra

Abstract

Computational and experimental studies unravel the structural and electronic properties of a novel supramolecular liquid crystal built through a hierarchical assembly process resulting in an H-bonded melamine rosette decorated with peripheral triphenylenes. The six-fold symmetry of the mesogen facilitates the formation of a highly organized hexagonal columnar mesophase stable at room temperature. X-ray diffraction and electron density maps confirm additional intra- and intercolumn segregation of functional subunits, and this paves the way for 1D charge transport. Indeed, hole mobility has been measured and found to be higher than for related mesogens. DFT calculations of HOMO and LUMO levels and parameters such as reorganization energy and transfer integral of the rosette structure have been achieved, and not only validate the columnar organization but also establish the way it translates into a favorable electronic architecture and molecular orbital interactions to promote charge carrier mobility.

References

Mar 12, 2004·Journal of the American Chemical Society·Vincent LemaurJérôme Cornil
Mar 24, 2007·Chemical Reviews·Veaceslav CoropceanuJean-Luc Brédas
Jan 29, 2009·Journal of the American Chemical Society·M Carmen Ruiz DelgadoJean-Luc Brédas
Jul 28, 2011·Journal of the American Chemical Society·Takuma YasudaTakashi Kato
Oct 21, 2015·Chemical Reviews·Tobias WöhrleSabine Laschat
Sep 1, 2016·Journal of the American Chemical Society·Beatriz FeringánTeresa Sierra
Mar 14, 2018·Angewandte Chemie·Takashi KatoTakeshi Sakamoto

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Citations

Jul 2, 2020·Chemistry : a European Journal·Beatriz FeringánTeresa Sierra
Jan 21, 2021·International Journal of Molecular Sciences·Roberto Termine, Attilio Golemme

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