Computational studies toward the prediction of arene-arene binding energies

ORGN 104

Kristine Waggoner, waggonkr@SLU.EDU and Michael Lewis, LewisM5@slu.edu. Department of Chemistry, Saint Louis University, 3501 Laclede Avenue, Saint Louis, MO 63103
Arene-arene interactions are important in a wide array of chemical and biological fields. Previous work in our group on face-to-face arene-arene interactions of benzene and substituted aromatics showed an excellent correlation between the face-to-face arene-arene binding energies and the sum of the Hammett substituent constants σp (Σσp) of the substituted aromatics. We will present computational studies elaborating on these results to include differently substituted aromatics.
 

Physical Organic Chemistry, Combinatorial and Process Chemistry, New Reactions and Methodology, Peptides, Proteins and Amino Acids
8:00 PM-10:00 PM, Sunday, April 6, 2008 Morial Convention Center -- Hall A, Poster

Division of Organic Chemistry

The 235th ACS National Meeting, New Orleans, LA, April 6-10, 2008