Chirality and liquid crystals: A molecular dynamics study

PHYS 558

Rodica Pecheanu, rodica.pecheanu@chem.queensu.ca and Natalie M. Cann, ncann@chem.queensu.ca. Department of Chemistry, Queen's University, 90 Bader Lane, Kingston, Ontario, ON K7L 3N6, Canada
Doping an achiral liquid crystal (host) with a small amount of a chiral molecule (dopant) introduces new intermolecular forces into the bulk system that makes the liquid crystal phase chiral. In this study, the liquid crystal host is 2-(4-butyloxyphenyl)-5-octyloxypyrimidine and the dopants are 2,2',6,6'-tetramethyl-3,3'-dinitro-4,4'-bis[(4-nonyloxybenzoyl)-oxy]biphenyl and (R)-2,2'-spirobiindan-5,5'-diheptyloxy-1,1'-dione. The exploration of conformers and flexibility for the host and dopants has been done using Density Functional Theory with the B3LYP functional and the 6-311++G** basis set. Within the molecular dynamics simulations, the molecules are represented using a coarse-grained potential, in which the ring fragments are treated as quadrupolar Gay-Berne sites. The ring potentials are obtained from a study of liquid benzene, where the parameters are fitted to the X-ray diffraction data. Preliminarily molecular dynamics simulations have been carried out for the host molecule and its dynamic and structural properties will be compared with available experimental data.
 

General Posters
7:30 PM-10:00 PM, Wednesday, March 28, 2007 Hyatt Regency Chicago -- Riverside Center, Poster

Division of Physical Chemistry

The 233rd ACS National Meeting, Chicago, IL, March 25-29, 2007