Structural Criteria for the Design of Anion Receptors: The Interaction of Halides with Nitrogen-Containing Heterocyclic Compounds
EMSL Project ID
26597
Abstract
The goal of this project is to elucidate the nature and the magnitude of the interaction between nitrogen heterocyclic compounds and halide anions. Pyridine, imidazole, and their N-protonated and N-alkylated pyridinium and imidazolium cations are chosen as initial target ligands due to interest in application of these groups in anionophore design. Location of the all stable complexes and evaluation of their interaction energies would allow to establish the role of different binding motifs in molecular recognition of anions by synthetic receptors containing N-heteroaromatic groups. According to our previous investigations on arene - anion interaction, C-H…X- hydrogen bonding interaction, strongly/weakly covalent donor-pi-acceptor interaction, and noncovalent anion-pi interaction will be the focus of our computational studies. Characterization of the different geometries encountered with several possible binding motifs will provide criteria needed to design host architectures containing nitrogen heterocyclic groups.
Project Details
Project type
Exploratory Research
Start Date
2007-06-13
End Date
2008-06-15
Status
Closed
Released Data Link
Team
Principal Investigator
Team Members