Table A.1
Chemical reactions with different hydrogenation and charge states of coronene, as shown in the first column.
| Hydrogenation | Abstraction | |||
| Reactant | Barrier/meV (K) | Reactive sites | Barrier/meV (K) | Reactive sites |
|
|
||||
| C24H0 | – | 12 | – | – |
| C24H1 | – | 11 | 10 (116) | 1 |
| C24H2 | – | 10 | 10 (116) | 2 |
| C24H3 | – | 9 | 10 (116) | 3 |
|
|
||||
| C24H4 | – | 8 | 10 (116) | 4 |
| C24H5 | – | 7 | 10 (116) | 5 |
| C24H6 | – | 6 | 10 (116) | 6 |
| C24H7 | – | 5 | 10 (116) | 7 |
|
|
||||
| C24H8 | – | 4 | 10 (116) | 8 |
| C24H9 | – | 3 | 10 (116) | 9 |
| C24H10 | – | 2 | 10 (116) | 10 |
| C24H11 | – | 1 | 10 (116) | 11 |
|
|
||||
| C24H12 | 28 (324) | 12 | 10 (116) | 12 |
| C24H13 | – | 1 | – | 1 |
| C24H14 | 46 (533) | 2 | 10 (116) | 2 |
| C24H15 | – | 1 | – | 1 |
|
|
||||
| C24H16 | 64 (742) | 1 | 10 (116) | 4 |
| C24H17 | – | 2 | – | 1 |
| C24H18 | 35 (406) | 1 | 10 (116) | 6 |
| C24H19 | – | 1 | – | 1 |
|
|
||||
| C24H20 | 30 (348) | 2 | 10 (116) | 8 |
| C24H21 | – | 1 | – | 1 |
| C24H22 | 52 (603) | 1 | 10 (116) | 10 |
| C24H23 | – | 2 | – | 1 |
|
|
||||
| C24H24 | 33 (382) | 1 | 10 (116) | 12 |
| C24H25 | – | 1 | – | 1 |
| C24H26 | 33 (382) | 2 | 10 (116) | 14 |
| C24H27 | – | 1 | – | 1 |
|
|
||||
| C24H28 | 39 (452) | 1 | 10 (116) | 16 |
| C24H29 | – | 1 | – | 1 |
| C24H30 | 34 (394) | 2 | 10 (116) | 18 |
| C24H31 | – | 1 | – | 1 |
|
|
||||
| C24H32 | 49 (568) | 2 | 10 (116) | 20 |
| C24H33 | – | 2 | – | 1 |
| C24H34 | 49 (568) | 1 | 10 (116) | 22 |
| C24H35 | – | 1 | – | 1 |
|
|
||||
|
– | 12 | – | – |
|
– | 11 | 10 (116) | 1 |
|
– | 10 | 10 (116) | 2 |
|
– | 9 | 10 (116) | 3 |
|
|
||||
|
– | 8 | 10 (116) | 4 |
|
– | 7 | 10 (116) | 5 |
|
– | 6 | 10 (116) | 6 |
|
– | 5 | 10 (116) | 7 |
|
|
||||
|
– | 4 | 10 (116) | 8 |
|
– | 3 | 10 (116) | 9 |
|
– | 2 | 10 (116) | 10 |
|
– | 1 | 10 (116) | 11 |
|
|
||||
|
– | 12 | 10 (116) | 12 |
|
28 (324) | 1 | – | 1 |
|
– | 2 | 10 (116) | 2 |
|
46 (533) | 1 | – | 1 |
|
|
||||
|
– | 1 | 10 (116) | 4 |
|
64 (742) | 2 | – | 1 |
|
– | 1 | 10 (116) | 6 |
|
35 (406) | 1 | – | 1 |
|
|
||||
|
– | 2 | 10 (116) | 8 |
|
30 (348) | 1 | – | 1 |
|
– | 1 | 10 (116) | 10 |
|
52 (603) | 2 | – | 1 |
|
|
||||
|
– | 1 | 10 (116) | 12 |
|
33 (382) | 1 | – | 1 |
|
– | 2 | 10 (116) | 14 |
|
33 (382) | 1 | – | 1 |
|
|
||||
|
– | 1 | 10 (116) | 16 |
|
39 (452) | 1 | – | 1 |
|
– | 2 | 10 (116) | 18 |
|
34 (394) | 1 | – | 1 |
|
|
||||
|
– | 2 | 10 (116) | 20 |
|
49 (568) | 2 | – | 1 |
|
– | 1 | 10 (116) | 22 |
|
49 (568) | 1 | – | 1 |
|
|
||||
| C24H36 | – | – | 10 (116) | 24 |
|
– | – | 10 (116) | 24 |
Notes. The second and third column show the barrier and number of reactive carbon atoms for addition of a hydrogen atom. The fourth and fifth column show these properties for the process of abstraction, which leads to H2 formation.
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