Polymorphism of hydrogen-bonded star mesogens – a combinatorial DFT-D and FT-IR spectroscopy study

Michael Pfletscher; Janek Wysoglad; Jochen S. Gutmann; Michael Giese

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Polymorphism of hydrogen-bonded star mesogens – a combinatorial DFT-D and FT-IR spectroscopy study

机译：氢键星状液晶元的多态性–组合DFT-D和FT-IR光谱研究

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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.

机译：为了阐明基于间苯三酚和偶氮吡啶的氢键液晶的中间相，进行了详尽的计算分析与温度可变的FT-IR实验相结合的综合研究。构象分析揭示了三个相关的构象异构体：星形，λ形和E形。结果证明了组件的熵驱动展开机制。构象异构体的稳定性由偶氮吡啶侧链的分子间π-π和分散相互作用给出。将计算的振动频率与实验FT-IR光谱相关联，表明该组装体的λ折叠构型是中间相中的主要物质。

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《RSC Advances》 |2019年第15期|共10页
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Michael Pfletscher; Janek Wysoglad; Jochen S. Gutmann; Michael Giese;
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1. Polymorphism of hydrogen-bonded star mesogens - a combinatorial DFT-D and FT-IR spectroscopy study [J] . Pfletscher Michael, Wysoglad Janek, Gutmann Jochen S., RSC Advances . 2019,第15期

机译：氢键合星霉素的多态性 - 一种组合DFT-D和FT-IR光谱研究
2. Polymorphism of hydrogen-bonded star mesogens – a combinatorial DFT-D and FT-IR spectroscopy study [J] . Michael Pfletscher, Janek Wysoglad, Jochen S. Gutmann, RSC Advances . 2019,第15期

机译：氢键星状液晶元的多态性–组合DFT-D和FT-IR光谱研究
3. The hydrogen-bonded 2-pyridone dimer model system. 1. combined NMR and FT-IR spectroscopy study [J] . Szyc ?., Guo J., Yang M., The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 2010,第29期

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4. Hydrogen-bonded Liquid Crystals: Competitive Mesogen Formation [C] . Michael D. Zenner, Joshua D. Tessner, Kurt N. Wiegel PMSE Symposia . 2011

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7. Polymorphism of hydrogen-bonded star mesogens – a combinatorial DFT-D and FT-IR spectroscopy study [O] . Michael Pfletscher, Janek Wysoglad, Jochen S. Gutmann, 2019

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Polymorphism of hydrogen-bonded star mesogens – a combinatorial DFT-D and FT-IR spectroscopy study

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