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Electronic structure calculations of liquid crystal molecules: Application to chiral solutes.

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Original languageEnglish
Title of host publicationLIQUID CRYSTALS: PHYSICS, TECHNOLOGY AND APPLICATIONS
EditorsJ Rutkowska, SJ Klosowicz, J Zielinski, J Zmija
Place of PublicationBELLINGHAM
PublisherSPIE-INT SOC OPTICAL ENGINEERING
Pages166-170
Number of pages5
ISBN (Print)0-8194-2759-4
Publication statusPublished - 1998
EventConference on Liquid Crystals - Physics, Technology and Applications - ZAKOPANE, Poland
Duration: 3 Mar 19978 Mar 1997

Publication series

NamePROCEEDINGS OF THE SOCIETY OF PHOTO-OPTICAL INSTRUMENTATION ENGINEERS (SPIE)
PublisherSPIE-INT SOC OPTICAL ENGINEERING
Volume3318
ISSN (Print)0277-786X

Conference

ConferenceConference on Liquid Crystals - Physics, Technology and Applications
CountryPoland
Period3/03/978/03/97

Abstract

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 behaviour 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 a function of the dihedral angle optimising 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 modelling potentials for large scale empirical computations.

    Research areas

  • molecular modelling, dipoles, chiral solutes, tortional potentials

Event

ID: 18704591