Conformational analysis of 1,3-benzenediol dibenzoate as a model of banana-shaped molecules forming chiral smectic phases |
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Authors: | T. Imase S. Kawauchi J. Watanabe |
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Affiliation: | Organic and Polymeric Materials, Graduate School of Science and Engineering, Tokyo Institute of Technology, O-okayama, Meguro-ku, Tokyo 152-8552, Japan |
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Abstract: | Banana-shaped molecules, e.g. 1,3-phenylene bis[4-(4-n-alkoxyphenyliminomethyl)benzoates] and 1,3-phenylene bis[4-(4-n-alkylphenyliminomethyl)benzoates], form ferroelectric and chiral smectic phases without a chiral carbon. 13C NMR measurement suggested that 1,3-benzenediol dibenzoate (BD) moiety assumes asymmetrically twisted conformation which may be ascribed to the chirality of the phases. In this study, conformational analysis was carried out for BD by using the density functional theory (DFT) calculation. The results indicated that the asymmetrical twist conformation of the BD moiety is most stable. |
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Keywords: | Model of banana-shaped molecules Conformational analysis Density functional study Molecular chirality |
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