Molecular simulation of liquid crystal sensor based on competitive inclusion effect

详细信息    查看全文

• 作者：Qing-Yu Liu ; Fang Zuo ; Yuan-Yuan Chong…
• 关键词：Liquid crystal materials ; β ; Cyclodextrin inclusion complexes ; Quantum mechanical calculations ; Penetration potential energy surface (PPES) ; Competitive host ; guest interaction (CHGI)
• 刊名：Journal of Inclusion Phenomena and Macrocyclic Chemistry
• 出版年：2017
• 出版时间：February 2017
• 年：2017
• 卷：87
• 期：1-2
• 页码：95-103
• 全文大小：
• 刊物类别：Chemistry and Materials Science
• 刊物主题：Organic Chemistry; Food Science; Crystallography and Scattering Methods;
• 出版者：Springer Netherlands
• ISSN：1573-1111
• 卷排序：87

文摘

With the progressive understanding of liquid crystal materials that rely on the interface interactions, optical properties of liquid crystal are attracting attention as a detector for chemicals and biomolecules. In this work, a recently reported liquid crystal sensing system based on the competitive inclusion effect of β-cyclodextrin (β-CD) was studied. Quantum mechanical calculations were applied to study different β-CD inclusion complexes of methyl blue (MB), 4-cyano-4′-pentyl biphenyl (5CB), sodium dodecyl sulfonate (SDS), dopamine (DA) and their inclusion processes. The work shows that DA cannot be an analyte for the liquid crystal sensor as it could not compete for the cavity of β-CD with SDS. However, MB molecule can push SDS out of the β-CD cavity so as to induce the change in optical appearance when MB forms a 1:2 inclusion complex. The simulated absorption spectrum is in agreement with experiment results, implying that MB molecule may exist in both 1:1 and 1:2 inclusion complexes in the system of liquid crystal sensor.