Origin of Comonomer Reactivity in Zirconocene-Mediated Polymerization of 2‑Oxazoline and ε‑Caprolactone: Insights from DFT

A mechanistic study investigating reactivity differences in metallocene-mediated cationic ring-opening homo- and copolymerization (CROP) of 2-<i>R</i>-oxazolines (R = Me, Ph) and ε-caprolactone (CL) is reported. Using density functional theory at the M06-2X level, we examined sequential...

Full description

Saved in:

Bibliographic Details
Main Author:	Wijitra Jitonnom (22410515) (author)
Other Authors:	Tanchanok Wanjai (10280705) (author), Mikko Linnolahti (1561828) (author), Jitrayut Jitonnom (1811332) (author)
Published:	2025
Subjects:	Biophysics Biochemistry Molecular Biology Evolutionary Biology Infectious Diseases Plant Biology Chemical Sciences not elsewhere classified Physical Sciences not elsewhere classified sequence preference stems phox initiation promotes gibbs activation energies electron density distributions defined block copolymers consecutive phox insertions bond insertion mechanisms 2 ‑ oxazoline rapid ring opening clear reactivity trend phoxcomeox </ b phoxcocl </ b meoxcophox </ b clcophox </ b clcomeox </ b mediated cationic ring 3 </ sub 2 </ sup monomer electronic structure 6 </ sub ε ‑ caprolactone 2 -< (< b opening homo comonomer reactivity >< sup r </ mediated polymerization theoretical foundation structural parameters reaction intermediates experimental observations enhanced zr designing well cp bonding controlled architectures cocatalyst system c – atomic charges >- oxazolines 2x level
Tags:	Add Tag No Tags, Be the first to tag this record!

Be the first to leave a comment!

Origin of Comonomer Reactivity in Zirconocene-Mediated Polymerization of 2‑Oxazoline and ε‑Caprolactone: Insights from DFT

Similar Items