Density functional calculations as a probe of hydrogen bond strength and mesophase stability in supramolecular liquid crystalline polymers and small molecules

POLY 469

Clinton J. Cook, cookcj@uwec.edu1, David K. Witte, wittedk@uwec.edu1, James A. Phillips, phillija@uwec.edu2, and Kurt N. Wiegel, wiegelkn@uwec.edu3. (1) University of Wisconsin- Eau Claire, Department of Chemistry, 460 Phillips Hall, 105 Garfield Ave., Eau Claire, WI 54702, (2) Department of Chemistry, University of Wisconsin - Eau Claire, 451 Phillips Hall, 105 Garfield Ave., Eau Claire, WI 54702, (3) Department of Chemistry, University of Wisconsin, Eau Claire, Phillips Hall 460, 105 Garfield Ave., Eau Claire, WI 54702
Density functional calculations are used as a probe for mesophase stability and hydrogen bond strength. These methodologies have been used to examine the relative stabilities of a series of analogous 2-ring bispyridyls, (1,2-di(4-pyridyl)ethylene (2RP), 4,4'-azopyridine (AzoP) and N-(4-pyridine)-4-pyridinemethylidene (ImnP)) have been hydrogen bonded with a series of mono and bisfunctionalized benzoic acid derivatives to generate mesogenic small molecules and polymers. The correlation between the clearing temperature and results of the density functional calculations will be discussed.
 

Polymers and Liquid Crystals
6:00 PM-8:00 PM, Tuesday, August 21, 2007 BCEC -- Exhibit Hall - B2, Poster

Sci-Mix
8:00 PM-10:00 PM, Monday, August 20, 2007 BCEC -- Exhibit Hall - B2, Sci-Mix

Division of Polymer Chemistry

The 234th ACS National Meeting, Boston, MA, August 19-23, 2007