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Updated: Sep 24, 2025

Spatial Separation of Molecular Conformers and Clusters
Published on: January 9, 2014
Polymorphism of hydrogen-bonded star mesogens - a combinatorial DFT-D and FT-IR spectroscopy study
Michael Pfletscher1, Janek Wysoglad2, Jochen S Gutmann3
1Institute of Organic Chemistry, University Duisburg-Essen Universitätsstr. 7 45141 Essen Germany michael.giese@uni-due.de.
Abstract:
A comprehensive study combining detailed computational analyses with temperature-variable FT-IR experiments was performed in order to elucidate the structure of the hydrogen-bonded liquid crystals based on phloroglucinol and azopyridine in their mesophase. Conformational analysis revealed three relevant conformers: star, λ- and E-shape. The results demonstrate an entropy-driven unfolding mechanism of the assembly. The stability of the conformers is given by intermolecular π-π and dispersion interactions of the azopyridine side chains. Correlating the calculated vibrational frequency with experimental FT-IR spectra suggests a λ-folded conformation of the assemblies as the predominant species in the mesophase.
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