Determination of the n-director direction of low bend-angle banana-shaped molecules by solid-state C-13 NMR

Yamada Kazuhiko; Lee Eun Woo; Hattori Masaya; Kawauchi Susumu; Choi E. -Joon; Watanabe Junji; Kang Sungmin

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Determination of the n-director direction of low bend-angle banana-shaped molecules by solid-state C-13 NMR

机译：固态C-13 NMR测定低弯角香蕉形分子的n方向

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The structural behavior of 2,3-naphthylene bis[2-fluoro-4-(4-(dodecyloxybenzoyloxy)benzoate], an acute-shaped banana liquid crystal (LC) molecule, in the smectic and nematic phases was investigated using solid-state nuclear magnetic resonance (NMR) spectroscopy in an 11.7 inverted perpendicular magnetic field. Analysis of the alignment-induced shifts in both the LC phases indicated that the LC directors were aligned with the external magnetic field direction, and the "bow-string" direction in the present bent-core LC molecule was parallel to the layer direction in the smectic phase. In addition, systematic quantum chemical calculations were performed to determine the three-dimensional structure, and it was found that two arms of the LC molecule are close to one another and overlap via pi-stacking interactions, such that the overall shape is a U-shape.

机译：利用固态研究了2,3-亚萘基双[2-氟-4-（4-（十二（十二烷基氧基苯甲酰氧基）苯甲酸）苯甲酸酯]锐角型香蕉液晶（LC）分子在近晶相和向列相中的结构行为。 11.7倒置垂直磁场中的核磁共振（NMR）光谱分析，分析了两个LC相中取向诱导的位移，结果表明LC指向矢与外部磁场方向一致，并且在其中“弓弦”方向本发明的弯曲核LC分子在近晶相中平行于层方向，另外，通过系统的量子化学计算确定了三维结构，发现LC分子的两个臂接近一个并通过pi-stack交互作用重叠，因此整体形状为U形。

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《Journal of Materials Chemistry, C. materials for optical and electronic devices》 |2014年第48期|共10页
作者
Yamada Kazuhiko; Lee Eun Woo; Hattori Masaya; Kawauchi Susumu; Choi E. -Joon; Watanabe Junji; Kang Sungmin;
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中图分类物理化学（理论化学）、化学物理学;
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1. Determination of the n-director direction of low bend-angle banana-shaped molecules by solid-state C-13 NMR [J] . Yamada Kazuhiko, Lee Eun Woo, Hattori Masaya, Journal of Materials Chemistry, C. materials for optical and electronic devices . 2014,第48期

机译：固态C-13 NMR测定低弯角香蕉形分子的n方向
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Determination of the n-director direction of low bend-angle banana-shaped molecules by solid-state C-13 NMR

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