ORGN 122 |
| For more than two decades, our research group at Auburn University has been involved in synthesis and development of N-halamines as biocidal agents. In this regard, numerous N-halamine compounds have been developed and synthesized. It was found that monohalogenation of 1 occurs at the amide nitrogen; then the halogen migrates to the amine nitrogen (2 to 3). In other words, the kinetically controlled and thermodynamically controlled products are 2 and 3, respectively. Although this phenomenon was observed by NMR studies, the course of the halogen migration was not understood. In this study, this problem has been approached from a theoretical point of view. We have investigated the problem at the level of B3LYP/6-311+G(2d, p) and the CPCM solvation model. The results of this study are consistent with the prior experiments and will be presented.
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Asymmetric Reactions and Syntheses, Physical Organic Chemistry, Combinatorial Chemistry, Total Synthesis
8:00 PM-10:00 PM, Sunday, 26 March 2006 Georgia World Congress Center -- Ex. Hall B4, Poster
Division of Organic Chemistry |
