Perspectives on computational organic chemistry.
The author reviews how his early love for theoretical organic chemistry led to experimental research and the extended search for quantitative correlations between experiment and quantum calculations. The experimental work led to ion pair acidities of alkali-organic compounds and most recently to equilibria and reactions of lithium and cesium enolates in THF. This chemistry is now being modeled by ab initio calculations. An important consideration is the treatment of solvation in which coordination of the alkali cation with the ether solvent plays a major role.
Streitwieser
Andrew
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Department of Chemistry, University of California, Berkeley, California 94720-1460, USA. astreit@berkeley.edu
D001555:Benzene Derivatives / Q000737:chemistry; D002625:Chemistry, Organic / Q000379:methods*; D008956:Models, Chemical; D011789:Quantum Theory
D001555:Benzene Derivatives