Conformation-Changeable π-Electronic Systems with Metastable Bent-Core Conformations and Liquid-Crystalline-State Electric-Field-Responsive Properties

Alkyl-π functional molecular liquids (FMLs) are of interest for fabricating soft electronic devices due to their fluidic nature and innate optoelectronic functions from the πconjugated moiety. However, predictable development of alkyl-π FMLs with the desired liquid and optoelectronic properties is challenging. A series of alkyl-distyrylbenzene (DSB) liquids was studied in terms of the substituent position effect by attaching 2-octyldodecyl chains at (2,4-), (2,5-), (2,6-), and (3,5-). The effect of the alkyl chain length was investigated by attaching 2-hexyldecyl, 2-decyltetradecyl (C 10 C 14 ), and 2-dodecylhexadecyl at the (2,5-) substituent position. The 2,5-C 10 C 14 substituent pattern constructed a superior alkyl-DSB liquid with a lower viscosity, intrinsic optical properties, and high thermal-and photo-stabilities. The discovered 2,5-C 10 C 14 was applied to dicyanostyrylbenzene and comparable liquid physical and optical superiorities were confirmed. This molecular design is useful for creating alkyl-π FMLs with the aforementioned advantages, which are applicable for deformable and flowable optoelectronic devices.

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Quest for a Rational Molecular Design of Alkyl‐Distyrylbenzene Liquid by Substitution Pattern Modulation**

Zheng

Nagura

Takaya

et al. 2023

Chemistry A European J

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Fast and Simple Evaluation of the Catalysis and Selectivity Induced by External Electric Fields

et al. 2021

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In the oriented external electric-field-driven catalysis, the reaction rates and the selectivity of chemical reactions can be tuned at will. The activation barriers of chemical reactions within external electric fields of several strengths and directions can be computationally modeled. However, the calculation of all of the required field-dependent transition states and reactants is computationally demanding, especially for large systems. Herein, we present a method based on the Taylor expansion of the field-dependent energy of the reactants and transition states in terms of their field-free dipole moments and electrical (hyper)polarizabilities. This approach, called field-dependent energy barrier (FDB β ), allows systematic onedimensional (1D), two-dimensional (2D), and three-dimensional (3D) representations of the activation energy barriers for any strength and direction of the external electric field. The calculation of the field-dependent FDB β energy barriers has a computational cost several orders of magnitude lower than the explicit electric field optimizations, and the errors of the FDB β barriers are within the range of only 1−2 kcal•mol −1 . The achieved accuracy is sufficient for a fast-screening tool to study and predict potential electric-fieldinduced catalysis, regioselectivity, and stereoselectivity. As illustrative examples, four cycloadditions (1,3-dipolar and Diels−Alder) are studied.

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Chemical and physical aspects of recent bent-shaped liquid crystals exhibiting chiral and achiral mesophases

et al. 2022

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Conformation-Changeable π-Electronic Systems with Metastable Bent-Core Conformations and Liquid-Crystalline-State Electric-Field-Responsive Properties

Cited by 4 publications

References 47 publications

Quest for a Rational Molecular Design of Alkyl‐Distyrylbenzene Liquid by Substitution Pattern Modulation**

Quest for a Rational Molecular Design of Alkyl‐Distyrylbenzene Liquid by Substitution Pattern Modulation**

Fast and Simple Evaluation of the Catalysis and Selectivity Induced by External Electric Fields

Chemical and physical aspects of recent bent-shaped liquid crystals exhibiting chiral and achiral mesophases

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