High level ab initio calculations of the bonding in novel inorganic compounds

INOR 237

David A. Dixon, Fundamental Sciences Directorate, Pacific Northwest National Laboratory, PO Box 999, Richland, WA 99352, Karl Christe, University of Southern California, Loker Hydrocarbon Research Institute, Los Angeles, CA 90089, and Air Force Research Laboratory, Edwards Air Force Base, CA 93524, and Chang-Guo Zhan, W. R. Wiley Environmental Molecular Sciences Laboratory, Pacific Northwest National Laboratory, PO Box 999, Richland, WA 99352.
We will describe the results of high level calculations on the geometries and energetics of Nx+ and Nx- for x=3 and 5. We will describe the prediction of accurate fluoride affinities for use in establishing a Lewis acidity scale and the types of structures and bonding obtained on addition of fluoride to a molecule. We will describe accurate calculations on the structures, energetics, and bonding of novel compounds containing Xe. We will describe the bonding in small Al clusters and the need for including sigma bonds in describing aromaticity in inorganic compounds. Finally, we will describe the structures of novel IOxFy- molecules.
 

Contemporary Aspects of Chemical Bonding
8:40 AM-12:00 PM, Monday, September 8, 2003 Javits Convention Center -- 1A26/1A27, Oral

Division of Inorganic Chemistry
The 226th ACS National Meeting, New York, NY, September 7-11, 2003