Molecular design of a crystal surface

PHYS 440

Marija L Mihajlovic, Faculty of Physical Chemistry, University of Belgrade, Studentski Trg 12-16, Belgrade, 11000, Yugoslavia and Petar M Mitrasinovic, petar.mitrasinovic@cms.bg.ac.yu, Department of Information Technologies and Artificial Intelligence, Center for Multidisciplinary Studies, University of Belgrade, Kneza Viseslava 1, Belgrade, 11030, Yugoslavia.
Keeping in mind that various electrostatic contacts within a crystal play a key role in the structure–function relationship, the minimum energy procedure taking into account only Van der Waals interactions is elucidated by performing both full and rigid-body optimizations of the packing of a simple crystal, which is in the form of two helices. Many structural aspects of the optimized molecular geometry are explored and related to dipole moment, a chemical descriptor arising directly from the electron density distribution. The Van der Waals molecular volumes and areas are computed by means of contemporary methods of molecular design.
 

Physical Chemistry Poster Session
7:00 PM-9:00 PM, Wednesday, August 22, 2007 BCEC -- Exhibit Hall - B2, Poster

Division of Physical Chemistry

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