The use of “new” catalytic systems working in reactions that were previously known to be possible only by transition-metal complexes has attracted growing interest. Organocatalysis using small-molecule organic compounds, such as N-heterocyclic carbenes (NHC), as catalysts has risen to prominence over the last decade in organic synthesis, polymer synthesis and other areas, thanks to several advantages it can offer, as compared to other modes of catalysis. Here we summarize theoretical investigations rationalizing the reactivity promoted by N-heterocyclic carbenes (NHC) [1] in the conjugate-addition polymerization of acrylic cyclic and acyclic monomers. Computational studies have been focused on the formation of the active species, as well as on the mechanism of chain initiation, growth and termination involved in the MMBL polymerization mediated by the three NHCs shown in Chart 1. Chart 1 [1] Zhang Y., Miyake G. M., Falivene L., Caporaso L, Cavallo L., Chen E. Y.-X., “Organocatalytic Conjugate-Addition Polymerization of Linear and Cyclic Acrylic Monomers by N-Heterocyclic Carbenes: Mechanisms of Chain Initiation, Propagation, and Termination” J. Am. Chem. Soc, 2013, 135, pp 17925–17942.

Organopolymerization of acrylic monomers by N heterocyclic carbenes

249th National Meeting (2015)

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