Helical twisting power and scaled chiral indices

Neal, Maureen P.; Solymosi, Miklos; Wilson, Mark R.; Earl, David J.

doi:10.1063/1.1590307

Cited by 54 publications

(33 citation statements)

References 26 publications

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“…Instead it is possible to calculate a measure of the chirality for a single molecule (the two used commonly are termed the chirality order parameter or the scaled chirality index), which can be successfully used to calculate b M . 32 These methods are sufficient quick and accurate that simulation can here be used to screen chiral molecules to look for high helical twisting powers prior to (a possibly) lengthy synthesis.…”

Section: Developments In Atomistic Simulation Modelsmentioning

confidence: 99%

Molecular simulation of liquid crystals: progress towards a better understanding of bulk structure and the prediction of material properties

Wilson

2007

Chem. Soc. Rev.

105

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This tutorial review covers recent progress in the field of computer simulation of liquid crystals. The development of the main ''molecular-based'' models for liquid crystals is described. These include lattice models, coarse-grained single site models based on hard and soft interaction potentials, atomistic models and multi-site coarse-grained models. A brief historical review is followed by an assessment of some of the new areas in this field, with an emphasis on understanding of molecular structure in liquid crystal phases and the prediction of bulk material properties. The article also looks to link the field of liquid crystal simulation with important developments in areas such as polymer simulation, lyotropic liquid crystals and model membranes.

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Section: Developments In Atomistic Simulation Modelsmentioning

confidence: 99%

Molecular simulation of liquid crystals: progress towards a better understanding of bulk structure and the prediction of material properties

Wilson

2007

Chem. Soc. Rev.

105

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“…As a comparison in Fig. 2 we show also predicted values of ␤ M determined using the scaled chiral index 6,7,29 that is calculated from…”

Section: Rigid Chiral Moleculesmentioning

confidence: 99%

Predictions of molecular chirality and helical twisting powers: A theoretical study

Earl

Wilson

2003

The Journal of Chemical Physics

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A theoretical study of a number of chiral molecules has been undertaken using a molecular Monte Carlo simulation approach coupled with calculations of molecular chirality based on a chirality order parameter. Results for a variety of TADDOL (α,α,α′,α′-tetraaryl-1,3-dioxolan-4,5dimethanol) derivatives show good agreement with experimental findings for the sign, magnitude, and the temperature dependence of the helical twisting power (HTP). For a photochromic chiral dopant with variable HTP we are able to model the reduction in the HTP when photoisomerization occurs. Our studies on a liquid crystalline material with a single chiral center have reproduced a temperature dependent twist inversion in the material. We discuss the temperature and solvent dependence of the helical twisting power and argue that in all the systems studied here, preferential selection of certain molecular conformations at different temperatures and in different solvents are able to explain the observed experimental behavior of the HTP.

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“…Görtz and Goodby suggested [20] that an achiral biaxial nematic can separate into two separate chiral domains. To test for this in the simulation results we have calculated the chirality for each molecule by means of the scaled chirality index, G 0S [24]. Although individual molecular conformations are strongly chiral, the overall chirality cancels out through conformational averaging.…”

Section: Prl 97 267801 (2006) P H Y S I C a L R E V I E W L E T T E mentioning

confidence: 99%

Atomistic Simulations of a Thermotropic Biaxial Liquid Crystal

2006

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The full-text may be used and/or reproduced, and given to third parties in any format or medium, without prior permission or charge, for personal research or study, educational, or not-for-pro t purposes provided that:• a full bibliographic reference is made to the original source • a link is made to the metadata record in DRO • the full-text is not changed in any way The full-text must not be sold in any format or medium without the formal permission of the copyright holders.Please consult the full DRO policy for further details. We have performed molecular dynamics simulations of a 2,5-bis-(p-hydroxyphenyl)-1,3,4-oxadiazole mesogen ODBP-Ph-C 7 at a fully atomistic level for a range of temperatures within the region that has experimentally been assigned to a biaxial nematic phase. Analysis of the data shows that the simulated nematic phase is biaxial but that the degree of biaxiality is small. The simulations show also the formation of ferroelectric domains in the nematic where the molecular short axis is aligned with the oxadiazole dipoles parallel to each other. Removal of electrostatic interactions leads to destabilization of ferroelectric domains and destabilization of the biaxiality. An additional simulation shows the slow growth of a mesophase directly from the isotropic fluid over a period of approximately 50 ns. This is the first time this has been achieved within the framework of an all-atom model.

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Helical twisting power and scaled chiral indices

Cited by 54 publications

References 26 publications

Molecular simulation of liquid crystals: progress towards a better understanding of bulk structure and the prediction of material properties

Molecular simulation of liquid crystals: progress towards a better understanding of bulk structure and the prediction of material properties

Predictions of molecular chirality and helical twisting powers: A theoretical study

Atomistic Simulations of a Thermotropic Biaxial Liquid Crystal

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