Computational Models of Ion Pair Chemistry

University Of California-Berkeley, Berkeley CA

Investigators

Abstract

With this renewal proposal the Organic and Macromolecular Chemistry Program supports the on- going work of Dr. Andrew Streitwieser in the Department of Chemistry at the University of California, Berkeley. The work is aimed at understanding chemistry by computations rather than the development of new computational methods or algorithms. The reactions of lithium enolates with alkyl halides and carbonyl compounds, for example, are important in synthetic chemistry and the proposed modeling of experimental results, many of which derive from Professor Streitwieser's laboratory, will provide significant predictive power and new understanding of this chemistry. Computational chemistry has reached the point where much of this chemistry can be modeled quantitatively, and it is the thrust of the present proposal using ab initio quantum calculations with standard programs. Such modeling allows a wider range of the effect of structure on reactivity of these and related reactions, and therefore, leads to new chemical principles and a better understanding of ion pair chemistry. The results of this project are expected to serve as a focus for several review articles to summarize Professor Streitwieser's experimental and computational results. With this Award, the Organic and Macromolecular Chemistry Program of the Division of Chemistry supports the research activities of Professor Andrew Streitwieser of the University of California- Berkeley. Professor Streitwieser continues to be a world leader in understanding reactions of ionic species. In addition to answering some fundamental questions in physical organic chemistry, post-doctoral and undergraduate students will receive unique training in computational methods and ion pair chemistry. And, to underscore the broader impact of this work, Professor Streitwieser had eight undergraduate students work with him during the last two years.