Until recently, ring-opening metathesis polymerization (ROMP) processes used to polymerize cyclic monomers have depended on transition metal catalysts, which are known to be detrimental to the environment. These polymers can now be produced without the harmful transition metal byproducts, thanks to a series of recent studies that have reported a metal-free ROMP process. One polymer that can be reliably produced via ROMP is polynorbornene (PNB). The geometry of the polymer at the molecular level affects important macromolecular properties, such as Tg. The ability to control the molecular-level geometry will allow for a fine-tuned synthesis of polymers with varying properties. When a new monomer is added the resulting bond can be added cis or trans to the previous monomer. The ratio of cis to trans bonds of the final polymer has been reported to be affected by a number of conditions, including choice of monomer, counter-anion, and solvent. This study utilizes quantum chemical simulations to determine the kinetic pathways of a series of functionalized norbornene monomers. Additionally, the geometric effects of multiple counter-anions will be considered for each monomer. A goal is to be able to exploit the structure-activity relationship to more precisely fine-tune the properties of a polymer produced via MF-ROMP.

Development of a structure-activity relationship in a stereocontrolled metal-free ROMP process via quantum chemical analysis

ACS Fall 2021

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