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Ab Initio Study of the Addition-Fragmentation Equilibrium in RAFT Polymerization: When is Polymerization Retarded?

Date

Authors

Coote, Michelle

Publisher

American Chemical Society

Abstract

High level ab initio calculations of the addition-fragmentation equilibrium constants at 333 K were performed for model RAFT reactions: R· + S=C(Z)SCH3 → R-SC·(Z)SCH3, for all combinations of Z = CH3 phenyl, or benzyl with R = CH3, benzyl, CH2COOCH3,

Keywords

Keywords: Enthalpy; Entropy; Error analysis; Harmonic analysis; Ionization; Mass spectrometry; Mathematical models; Polymerization; Reaction kinetics; Sensitivity analysis; Sol-gels; Styrene; Ab initio calculations; Equilibrium constants; Rate retardation; Synergis

URI

http://hdl.handle.net/1885/86437

Collections

ANU Research Publications

Source

Macromolecules

Type

Journal article

DOI

10.1021/ma049444w

Restricted until

2037-12-31

Downloads

File

Description

01_Coote_Ab_Initio_Study_of_the_2004.pdf (119.64 KB)

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