Computer-assisted analysis of organic reactions

Computer-assisted analysis for stereochemical outcome of organic reactions is now an important area in synthetic organic chemistry. Molecular mechanics method has been extensively utilized for the analysis. Ab in itio type MO calculation is also used for the analysis, however, application of this method to large molecule systems is limited. The transition state modeling using a combination of the MM and MO methods is hence the practical choice for the theoretical investigation of organic reactions for large molecules. In this paper ae reviewed the recent progress of the transition state modeling for some pericyclic, radical and polar organic reactions, as well as solvation treatment with MD and MC methods.