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Inspecting the Electronic Architecture and Semiconducting Properties of a Rosette‐Like Supramolecular Columnar Liquid Crystal
Author(s) -
Feringán Beatriz,
Folcia César L.,
Termine Roberto,
Golemme Attilio,
GranadinoRoldán José M.,
Navarro Amparo,
Serrano José Luis,
Giménez Raquel,
Sierra Teresa
Publication year - 2018
Publication title -
chemistry – a european journal
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.687
H-Index - 242
eISSN - 1521-3765
pISSN - 0947-6539
DOI - 10.1002/chem.201804748
Subject(s) - mesophase , supramolecular chemistry , materials science , rosette (schizont appearance) , crystallography , chemical physics , mesogen , liquid crystal , translational symmetry , electron mobility , density functional theory , homo/lumo , crystal (programming language) , condensed matter physics , crystal structure , computational chemistry , chemistry , optoelectronics , molecule , liquid crystalline , organic chemistry , physics , computer science , programming language , immunology , biology
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.