H-Bonding leading to latent initiators for olefin metathesis polymerization

Abstract

Ruthenium–NHC based catalysts, with a chelated iminium ligand trans to the N-heterocyclic carbene (NHC) ligand, that polymerize dicyclopentadiene (DCPD) at different temperatures are monitored using Density Functional Theory calculations to unveil the reaction mechanism, and subsequently how important are the geometrical and electronic features vs. the non-covalent interactions in between. The balance is very fragile and H-bonds are fundamental to explain the different behaviour of latent catalysts. This computational study aims to facilitate future studies of new generations of latent initiators for olefin metathesis polymerization, with the 3D and mainly the 2D Non-Covalent Interaction plots the characterization tool for H-bonds.