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Database
| Aliases | 1,2-benzpyrene 4,5-benzopyrene |
|---|---|
| Mass / amu | 252.3 |
| Sum formula | C20H12 |
| InChI | InChI=1S/C20H12/c1-2-8-16-15(7-1)17-9-3-5-13-11-12-14-6-4-10-18(16)20(14)19(13)17/h1-12H |
| CAS | 192-97-2 |
| PubChem | 9128 |
| Structure |  |
| AIE / eV | 7.42 |
| AIE comment | 10.1021/jacs.3c03816 |
| Citation | 10.1021/jacs.3c03816 |
|---|---|
| Type | Mass-selected threshold photoelectron spectrum |
| Further references | 10.1063/1.4984304 10.1016/j.nima.2009.08.069 |
| T / K | 300 |
| Source | Molecular beam pyrolysis reactor |
| Resolution / meV | 20 |
| Flux normalization | yes |
| Comments | Mixture of benzo[e]pyrene and helium expanded through a RT SiC reactor. i2PEPICO setup (CRF), 218 V/cm, 200 mass resolution. |
| Date & facility | February 2022 Swiss Light Source |
| Date entered | 2024-01-08 |
| Citation | 10.1021/jacs.3c03816 |
|---|---|
| Type | Franck-Condon simulation |
| Further references | 10.1021/ct8004744 |
| T / K | 0 |
| Level of theory | B3LYP/6-311G(d,p) |
| 0-0 transition / eV | 7.418 |
| Comments | Mixture of benzo[e]pyrene and helium expanded through a RT SiC reactor. i2PEPICO setup (CRF), 218 V/cm, 200 mass resolution. |
| Date & facility | 2022 Instructional & Research Computing Center |
| Date entered | 2024-01-08 |