Computational studies of transition states of reactions

Abstract

The most direct way of understanding and controlling chemical reactions is to obtain detailed information about transition states. It is now fairly straight forward to compute transition-state geometries and energies of complex chemical reactions using semiempirical, Hartree - Flock, Moller-Plesset perturbational and density functional theoritical methods.Detailed insights which can be obtained from such studies are illustrated from resentative applications to stereoselective cycloadditions, electrophilic additions, and Claise rearrangements. The potential of computational transition state modelling in the design stage of antibody catalysis research is pointed out.