Theoretical chemistry as a tool for interpreting catalysts selectivities

Reaching high selectivities is an important concern for heterogeneous catalysis. Insights in the factors which control the reaction selectivity can be obtained from theoretical approaches, also a full computational description of the reaction is not yet possible, due to the great complexity of the molecules generally involved in fine chemical catalysis. Some theoritical works related to the interpretation of chemical selectivity are rewieved in this paper, with a focus on the various types of selectivity: chemoselectivity, regioselectivity and enantioselectivity.