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...

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Bibliographic Details
Main Authors: Min-Joo Lee, Byung-Dae Lee
Format: Article
Language:English
Published: MDPI AG 2022-02-01
Series:Applied Sciences
Subjects:
Online Access:https://www.mdpi.com/2076-3417/12/5/2479