Inherent and transferable stabilization energies of carbon- and heteroatom-centred radicals on the same relative scale and their applications
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Coote, Michelle; Lin, Ching-Yeh; Zavitsas, Andreas A.
Description
Accurate G3(MP2)-RAD calculations are used to predict 264 R-H, R-CH 3, R-Cl and R-R bond dissociation energies for a wide-ranging test set of carbon and non-carbon centred R• radicals. The data are used to calculate a set of inherent and transferrable r
| Collections | ANU Research Publications |
|---|---|
| Date published: | 2014 |
| Type: | Journal article |
| URI: | http://hdl.handle.net/1885/63088 |
| Source: | Physical Chemistry Chemical Physics |
| DOI: | 10.1039/C4CP00537F |
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| File | Description | Size | Format | Image |
|---|---|---|---|---|
| 01_Coote_Inherent_and_transferable_2014.pdf | 1.27 MB | Adobe PDF | Request a copy |
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