1 February 1998 Electronic structure calculations of liquid crystal molecules: application to chiral solutes
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Thermotropic liquid crystals (LCs) in the nematic phase can often be induced to have a cholesteric phase by addition of molecules having chiral characteristics, such as the binaphthyl class of molecules. The study of such phases is made difficult by the lack of knowledge about the behavior of such molecules. For example, finding relatively simple properties such as exact structures, the important factor being the dihedral angle between the binaphthyl groups, to dipole and quadrupole moments are hampered by the difficulty in performing accurate calculations or experiments. In this paper we present results of first principle electronic structure calculations on the binaphthyl molecule and also on its nitrate. We have calculated accurate structural information, and in particular calculate the total energy of the molecules and the dipole and quadrupole moments as function of the dihedral angle optimizing the structure at each point. We also discuss the changes to the molecular and electronic structure when certain terminal groups are added to the molecule. Accurate energetics and structural information on the molecular/electronic level such as this leads to accurate modeling potentials for large scale empirical computations.
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S. J. Clark, S. J. Clark, G. J. Ackland, G. J. Ackland, Jason Crain, Jason Crain, } "Electronic structure calculations of liquid crystal molecules: application to chiral solutes", Proc. SPIE 3318, Liquid Crystals: Physics, Technology, and Applications, (1 February 1998); doi: 10.1117/12.299962; https://doi.org/10.1117/12.299962

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