An ONIOM-Based High-Level Thermochemistry Study on Hydrogen Abstraction Reactions of Large Straight-Chain Alkanes by Hydrogen, Hydroxyl, and Hydroperoxyl Radicals
Accurate thermochemical data are of great importance in developing quantitatively predictive reaction mechanisms for transportation fuels, such as diesel and jet fuels, which are primarily composed of large hydrocarbon molecules, especially large straight-chain alkanes containing more than 10 carbon...
| Main Authors: | , , , , |
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| Format: | Article |
| Language: | English |
| Published: |
MDPI AG
2024-03-01
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| Series: | Symmetry |
| Subjects: | |
| Online Access: | https://www.mdpi.com/2073-8994/16/3/367 |