The magic of cyanobiphenyls: celebrity molecules

Dunmur, D. A.

doi:10.1080/02678292.2014.992056

Cited by 14 publications

(5 citation statements)

References 42 publications

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“…This bilayer arrangement is reminiscent of that observed in cyanobiphenyl liquid crystals, , the first liquid crystals with technological applications, and points to an important contribution of the nitrile groups in the smectic behavior of this compound via dipole–dipole interactions. Please note that the use of promesogenic cyanobiphenyl core continues to play a fundamental role in the liquid crystals arena. − …”

Section: Resultssupporting

confidence: 58%

Fluorescent and Electroactive Monoalkyl BTD-Based Liquid Crystals with Tunable Self-Assembling and Electronic Properties

et al. 2018

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We report here on a series of redox active benzothiadiazole-based luminophores functionalized on one edge with a phenyl-nonyl substituent, which confers these molecules a rodlike shape and a tendency to self-assemble into layered superstructures. On the other edge, the molecules are endowed with different p-substituted phenyl rings, which allows the modulation of their redox and optical properties on the basis of the electronic nature of the terminal substituents. We have found that just one lateral alkyl chain is sufficient to induce mesomorphism in these molecules, which present nematic or smectic mesophases upon thermal treatment. Single-crystal analysis allows us to get an insight into the nature of the forces responsible for different supramolecular assemblies in these derivatives, and point to a strong contribution of the terminal groups in the different arrangements observed. The interesting redox and optical properties together with their self-assembling tendencies render these new materials interesting candidates for optoelectronics.

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Section: Resultssupporting

confidence: 58%

Fluorescent and Electroactive Monoalkyl BTD-Based Liquid Crystals with Tunable Self-Assembling and Electronic Properties

et al. 2018

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“…is increased. This may be accounted for in terms of the change of shape arising from exchanging a nitrile for a methoxy group [10] and the tendency of cyanobiphenyl units to arrange themselves in an anti-parallel fashion so enhancing structural anisotropy [65]. The convergence of the values of T NI for the two alkyloxy and alkyl series as the length of the terminal chain increases, suggests that the difference in shape may be the more significant of these contributions given that this is reduced as the molecules become larger.…”

Section: Meob6om Seriesmentioning

confidence: 99%

Molecular structure and the twist-bend nematic phase: the role of terminal chains

et al. 2020

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“…Aside from the most famous application in LC displays, these materials have been considered for a variety of other technologies including nonlinear optical devices, molecular photonic materials, sensors, and many others [2][3][4][5][6][7][8][9]. A more detailed discussion of the history of cyanobiphenyls discovery and a summary of their importance for a variety of applications can be found in recent reviews [2,9]. One of the key characteristics of these materials is the high sensitivity of their macroscopic properties to the thermodynamic conditions and the molecular structure of the mesogens [10].…”

Section: Introductionmentioning

confidence: 99%

Influence of electrostatic interactions on the properties of cyanobiphenyl liquid crystals predicted from atomistic molecular dynamics simulations

2016

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The influence of force field details in all-atom molecular dynamics (MD) simulations on the predicted thermodynamic, structural, and dynamic properties of bulk 4-cyano-4ʹ-pentylbiphenyl (5CB) systems have been investigated in the 292-368 K temperature range. The effect of the molecular dipole moment and the details of dihedral potential for biphenyl unit were investigated using both polarisable (POL) and non-polarisable (NP) versions of the quantum chemistry-based force field. The predicted densities for the nematic and isotropic phases of bulk 5CB were found to be in excellent agreement with available experimental data. The nematic-isotropic transition temperature (T NI ) showed strong sensitivity to the force field details, MD simulations with partial atomic charge distributions and molecular dipole moment corresponding to high-level quantum chemistry calculations predicted an overestimation of the T NI by about 30 K. Rescaling the charges to allow the molecular dipole to be closer to experimentally reported values of 5CB dipole in condensed phases, significantly improved the prediction of T NI as well as other thermodynamic and dynamic properties of 5CB. We also discuss how the structural, thermodynamic, and dynamic properties of bulk 5CB are affected by the flexibility of the central biphenyl dihedral and the inclusion of induced polarisation effects. ARTICLE HISTORY

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The magic of cyanobiphenyls: celebrity molecules

Cited by 14 publications

References 42 publications

Fluorescent and Electroactive Monoalkyl BTD-Based Liquid Crystals with Tunable Self-Assembling and Electronic Properties

Fluorescent and Electroactive Monoalkyl BTD-Based Liquid Crystals with Tunable Self-Assembling and Electronic Properties

Molecular structure and the twist-bend nematic phase: the role of terminal chains

Influence of electrostatic interactions on the properties of cyanobiphenyl liquid crystals predicted from atomistic molecular dynamics simulations

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