Topics in Catalysis

, Volume 13, Issue 3, pp 213–219 | Cite as

Theoretical chemistry as a tool for interpreting catalysts selectivities

  • Philippe Sautet


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.

heterogeneous catalysis selectivity quantum chemistry modeling butadiene α–β unsaturated aldehydes enantioselectivity 


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Copyright information

© Kluwer Academic Publishers 2000

Authors and Affiliations

  • Philippe Sautet
    • 1
    • 2
  1. 1.Institut de Recherches sur la Catalyse CNRSVilleurbanne CedexFrance
  2. 2.Laboratoire de Chimie ThéoriqueEcole Normale SupérieureLyonFrance

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