Potential reaction initiation points of polycyclic aromatic hydrocarbons
Reaction initiation points of the 16 priority polycyclic aromatic hydrocarbons (PAHs) have been determined by calculating all the different C-H bond dissociation enthalpy (BDE) values. Six density functional theory methods (B3LYP, B3LYP-D3, B97D3, M06-LD3, M06-2X-D3, and ωB97X-D) in combination with...
| Main Authors: | , |
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| Format: | Article |
| Language: | English |
| Published: |
Elsevier
2022-06-01
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| Series: | Arabian Journal of Chemistry |
| Subjects: | |
| Online Access: | http://www.sciencedirect.com/science/article/pii/S1878535222001551 |