Alkynol polymerization catalysed by Grubbs-type and Hoveyda-Grubbs ruthenium alkylidene complexes: A computational study

DFT studies of alkynol polymerization by Grubbs-type and Hoveyda-Grubbs catalysts indicate that the α-insertion path is kinetically preferred over β-insertion. Besides typical linear products that can immediately undergo the next insertion step, cyclic products can be also formed, by oxygen-chelation to the ruthenium centre or as less stable rutenacyclobutene species.