De novo structure-based design of high symmetry coordination clusters

I&EC 98

Benjamin P. Hay, haybp@ornl.gov, Chemical Sciences Division, Oak Ridge National Laboratory, PO BOX 2008, Oak Ridge, TN 37831-6119
This paper presents a computational approach to the deliberate design of ligands that combine with metal ions to produce high symmetry assemblies. The approach, inspired by the pioneering work of the Raymond group at UC-Berkeley, uses de novo molecule building software, HostDesigner, to identify ligand architectures that complement the orientations and symmetry elements of the targeted cluster. The utility of this approach is demonstrated by its application to triple helicates of stoichiometry M2L3 and tetrahedral clusters of stoichiometry M4L6.

 

Molecular Containers, Sponsored by Separation Science and Technology Sub-Division
8:30 AM-12:15 PM, Monday, 11 September 2006 Moscone Center -- Room 250, Oral

Division of Industrial & Engineering Chemistry

The 232nd ACS National Meeting, San Francisco, CA, September 10-14, 2006