The stereospecific polymerization of 1,3-butadiene mediated by early and late transition-metal catalysts. Towards a deeper understanding of the catalytic structure-reactivity relationships from computational-mechanistic studies

Herein, we present a summary of the recent progress in the computational modeling of the transition-metal-assisted stereospecific polymerization of 1,3-dienes that has been achieved in our laboratory. This is aimed at illustrating, with the 1,3-diene polymerization as an example of a highly valuable industrial process, how computational modeling contributes to a more elaborate understanding of the work principles and the catalytic structure-reactivity relationships of established catalysts and, furthermore, how computational modeling can furthermore assist the rational design of new catalysts having improved abilities.