Order Parameter and Molecular Polarizabilities of Liquid Crystals with Nematic and Smectic Phases

Hauser, A.; Pelzl, G.; Selbmann, Ch.; Demus, D.; Grande, S.; Петров, А. Г.

doi:10.1080/00268948308083078

Cited by 40 publications

(2 citation statements)

References 15 publications

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“…-The accurate determination of molecular polarisabilities for liquid crystals has long been recognised as a prerequisite for establishing links between structure and material properties and for realising the objectives of molecular design and engineering [1]. Experimental measurements have been attempted for several classes of liquid crystal using techniques which access molecular polarisabilities indirectly by extrapolation of refractive indices [2,3], dynamic light scattering data on dilute solutions [4,5] or the optical Kerr effect [6]. However, the results for polarisability anisotropy obtained by different methods have often been quite discrepant [1].…”

mentioning

confidence: 99%

Ab initiomolecular polarisabilities of liquid crystals: Application to DOBAMBC and 5CB

Clark¹,

Ackland²,

Crain³

1998

Europhys. Lett.

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We develop and implement a direct computational method to obtain the structure and complete molecular electronic polarisability tensor directly from the first-principles–derived electron charge distributions of mesogens based on a plane-wave basis set approach. In our methods no semi-empirical bond polarisabilities or additivity approximations are introduced. We have chosen two prototypical liquid crystal forming molecules to illustrate the methods. The polarisability for (4-4′)-pentyl-cyano-biphenyl (5CB) is found to be in excellent agreement with available experimental data. We also present the molecular dipole, quadrupole and polarisability tensor for the ferroelectric liquid crystal molecule [ p-(n-decyloxy-benzylidene)-p-amino-(2-methyl-butyl)] cinnamate (DOBAMBC). For 5CB, we compare calculated polarisabilities obtained from our density functional plane-wave method with those based on localised basis set techniques. We find that the polarisability is generally overestimated by the localised basis methods and that the results do not necessarily converge with increasing localised basis set sophistication.

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mentioning

confidence: 99%

Ab initiomolecular polarisabilities of liquid crystals: Application to DOBAMBC and 5CB

Clark¹,

Ackland²,

Crain³

1998

Europhys. Lett.

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“…In the series of cyclohexane derivatives, especially the 4-cyanophenyl and 4-n alkyloxy phenyl esters are of interest because of the comparatively high clearing temperature in spite of low optical anisotropy and low viscosity. On replacing one benzene ring by the cyclohexane ring the conjugated region of the molecule is markedly shortened and therefore the polarizability anisotropy becomes relatively small [1].…”

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Physical Studies of Cyclohexane Derivatives

Murthy

Ramanaiah²,

Murthy

2000

Acta Phys. Pol. A

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Mean molecular polarizabilities, polarizability anisotropies and order parameters of two homologous series of cyclohexane derivatives namely trans-4-alkyl cyclohexyl 4'-cyanο-pahenyl ester and trans-4-alkyl cyclohexyl 4'-n-pentyloxy phenyl ester are evaluated using molecular vibration approach. The variation of polarizability and polarizability anisotropy with a number of carbon atoms in the alkyl chain is studied. In addition, the dependence of order parameter on temperature is reported and discussed.

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Simulating Molecular Properties of Liquid Crystals

Crain¹,

Komolkin²

1999

Advances in Chemical Physics

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Order Parameter and Molecular Polarizabilities of Liquid Crystals with Nematic and Smectic Phases

Cited by 40 publications

References 15 publications

Ab initiomolecular polarisabilities of liquid crystals: Application to DOBAMBC and 5CB

Ab initiomolecular polarisabilities of liquid crystals: Application to DOBAMBC and 5CB

Physical Studies of Cyclohexane Derivatives

Simulating Molecular Properties of Liquid Crystals

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