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Accurate ab initio prediction of propagation rate coefficients in free-radical polymerization: Acrylonitrile and vinyl chloride

Izgorodina, Ekaterina; Coote, Michelle

Description

A systematic methodology for calculating accurate propagation rate coefficients in free-radical polymerization was designed and tested for vinyl chloride and acrylonitrile polymerization. For small to medium-sized polymer systems, theoretical reaction barriers are calculated using G3(MP2)-RAD. For larger systems, G3(MP2)-RAD barriers can be approximated (to within 1 kJ mol-1) via an ONIOM-based approach in which the core is studied at G3(MP2)-RAD and the substituent effects are modeled with...[Show more]

CollectionsANU Research Publications
Date published: 2006
Type: Journal article
URI: http://hdl.handle.net/1885/84773
Source: Chemical Physics
DOI: 10.1016/j.chemphys.2005.09.042

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