Chirality and liquid crystals: A molecular dynamics study

PHYS 558

Rodica Pecheanu, and Natalie M. Cann, 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