Investigations into anion-p interactions involving complex anions

ORGN 689

Ian D. Giles, igiles@mail.chem.tamu.edu1, Brandi L. Schottel, bschottel@mail.chem.tamu.edu2, Lisa M. Pérez, perez@tamu.edu1, and Kim R. Dunbar, dunbar@mail.chem.tamu.edu1. (1) Department of Chemistry, Texas A&M University, PO Box 30012, College Station, TX 77842-3012, (2) Department of Chemistry, University of California, Berkeley, CA 94720
Current developments in supramolecular chemistry in our group have led us to explore the role of electrostatic forces between anions and p-acidic ring systems. While several studies of these “anion-p interactions” involve theoretical evaluations of p-acidic ring systems with halides, many of our studies involve complex anions. Thus, we have elected to study systems of the types C2N4X2, C3N3X3, C4N2X4, and C6X6 (X=F, Cl, Br, and CN) with [BF4]- and [PF6]- using Density Functional Theory (DFT). The extent of orbital overlap, intermolecular distances between ring and anion atoms, and the total energies of the final anion-ring complexes have been evaluated in order to establish the interaction trends exhibited for each system. The results indicate that orbital overlap influences anion-p interactions in the studied systems, suggesting that these interactions may involve more than just weak electrostatic forces. Intermolecular distances and total energies will be presented along with experimental evidence of these interactions in recently reported transition metal compounds.
 

Asymmetric Reactions, Combinatorial Chemistry, Molecular Recognition and Self-Assembly, Proteins, Peptides, Amino Acids and Enzyme Inhibitors
8:00 PM-10:00 PM, Wednesday, March 28, 2007 Hyatt Regency Chicago -- Riverside Center, Poster

Division of Organic Chemistry

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