H. Tavakol and S. Zakery, DFT study of rate and equilibrium constants in tautomerism of organic structures, 15^th Iranian Chemistry Congress, Hamedan, Iran, September 2011

Abstract

Tautomeric equilibriums [1], have been interested by experimental and theoretical chemist during last centuries. The importance of tautomerism is revealed when in recent years the investigation about tautomerism has been one of the major topics in theoretical chemistry. By reviewing the literatures, a lot of reports about study of tautomerism have been found. Amoung these, we can find some papers about tautomerism in keto-enol [2], imine-enamine [3], amide-iminol [4], and thioamide-iminothiole systems [5], and some other papers about study of tautomerism in DNA bases and other natural product [6]. As well as, since tautomerism affects chemical and biological activities of compounds (such as their complexation properties, acidities, …) it is very important to know the complete scheme of tautomerism and the reaction pathways between different tautomers of compounds of interest. In this line, effects of different substitutions and more importantly, effect of solvent (direct effect or only solvation effect) on this tautomery should also be worked out clearly.