Evaluation of OH Radical Reaction Positions in 3-Ring PAHs Using Transition State Energy and Atomic Charge Calculations
In this study, transition state energy and atomic charge were calculated using the Gaussian 09 program with focus on three-ring PAHs, such as acenaphthylene and anthracene, which are most likely found in contaminated sites. The calculation results were then compared with the radical reaction positio...
| Main Authors: | , |
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| Format: | Article |
| Language: | English |
| Published: |
MDPI AG
2022-02-01
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| Series: | Applied Sciences |
| Subjects: | |
| Online Access: | https://www.mdpi.com/2076-3417/12/5/2479 |
