Adelaide Research & Scholarship
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https://hdl.handle.net/2440/87430
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| Type: | Journal article |
| Title: | Ab initio calculation of the rate coefficient for short-chain branching in free-radical polymerizations |
| Author: | Toh, J.S.S. Huang, D.M. Lovell, P.A. Gilbert, R.G. |
| Citation: | Polymer, 2001; 42(5):1915-1920 |
| Publisher: | Elsevier Science |
| Issue Date: | 2001 |
| ISSN: | 0032-3861 1873-2291 |
| Statement of Responsibility: | J.S-S. Toha, D.M. Huanga, P.A. Lovellb, R.G. Gilbert |
| Abstract: | Short-chain branching in polyethylene, which involves a six-centre transition state, is studied by ab initio quantum mechanics up to the QCISD(T) level. The calculation gives a (low-pressure) activation energy of 73 kJ mol-1 and a frequency factor of 4.8 × 1012 s-1. The frequency factor for this six-centre transition state is expected to be of acceptable accuracy and also applicable to homologous systems, such as short-chain branching to polymer in acrylates. These results overestimate the amount of ethylene short-chain branching observed in experiment, but the discrepancy is within the uncertainties of both experiment and calculation. © 2000 Elsevier Science Ltd. All rights reserved. |
| Keywords: | Ab inito calculations; Free-radical polymerization; Short-chain branching |
| Rights: | © 2000 Elsevier Science Ltd. All rights reserved. |
| DOI: | 10.1016/S0032-3861(00)00519-X |
| Published version: | http://dx.doi.org/10.1016/s0032-3861(00)00519-x |
| Appears in Collections: | Aurora harvest 7 Chemistry and Physics publications |
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