Accurate ab initio prediction of propagation rate coefficients in free-radical polymerization: Acrylonitrile and vinyl chloride
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]
|Collections||ANU Research Publications|
|01_Izgorodina_Accurate_ab_initio_prediction_2006.pdf||327.54 kB||Adobe PDF||Request a copy|
Items in Open Research are protected by copyright, with all rights reserved, unless otherwise indicated.