Intramolecular hydrogen migration in Alkylperoxy and Hydroperoxyalkylperoxy radicals: Accurate treatment of hindered rotors
We have calculated the thermochemistry and rate coefficients for stable molecules and reactions in the title reaction families using CBS-QB3 and B3LYP/CBSB7 methods. The accurate treatment of hindered rotors for molecules having multi- ple internal rotors with potentials that are not independent of...
| Main Authors: | , , |
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| Other Authors: | |
| Format: | Article |
| Language: | English |
| Published: |
American Chemical Society,
2009-10-19T13:46:49Z.
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| Subjects: | |
| Online Access: | Get fulltext |