Polymer synthesis in the presence of bis(cyclopentadienyl) derivatives of Group IV–VI transition metal dichlorides: a quantum chemical study of particular reaction stages

Abstract

Key pathways of interaction between growing radicals of vinyl monomers and bis(cyclopentadienyl) derivatives of Group IV–VI transition metal dichlorides were studied by the BP86/6-31G(d) and B3LYP/LanL2DZ quantum chemical methods. Prospects for use of these organometallic compounds as chain growth regulators in controlled polymerization were assessed. The character of the interaction of the compounds studied with the growing radicals is mainly determined by the metal atom.