Computational Chemistry, Invited Lecture
CC-021
Industrial modeling aspects of 1,3-dicarbonyl compounds
C. Taeschler1
1Lonza AG
1,3-Dicarbonyl compounds are an important class of intermediates used in the pharma and agrochemical industry as well as in material sciences. As a manufacturer of over 100 intermediates of this class, LONZA Ltd provides a large assortment of these compounds to serve numerous industrial applications [1].
In order to provide a state-of-the-art service, a fundamental knowledge of this class of compounds is essential, which is obtained by measurements and increasingly, by molecular modeling.
In this talk, some aspects of the properties and the insights gained by in silico experiments of 1,3-dicarbonyl compounds are discussed.

[1] a) C. Taeschler, in Kirk-Othmer Encyclopedia of Chemical Technology, John Wiley Sons, Inc., 2009. b) R. Miller, C. Abaecherli, A. Said and B. Jackson, in Ullmann's Encyclopedia of Industrial Chemistry, Wiley-VCH Verlag GmbH Co. KGaA, 2000. c) Benetti, S.; Romagnoli, R.; De Risi, C.; Spalluto, G.; Zanirato, V. Mastering .beta.-Keto Esters. Chemical Reviews 1995, 95, 1065-1114. d) Duque, M. d. M. S.; Allais, C.; Isambert, N.; Constantieux, T.; Rodriguez, J. β-Diketo building blocks for MCRs-based syntheses of heterocycles. Top. Heterocycl. Chem. 2010, 23, 227-277.