About
Database
| Aliases | meta-benzyne |
|---|---|
| Mass / amu | 76.1 |
| Sum formula | C6H4 |
| InChI | InChI=1S/C6H4/c1-2-4-6-5-3-1/h1-3,6H |
| PubChem | 57419292 |
| Structure |  |
| AIE / eV | 8.65 |
| AIE comment | 10.1021/acs.jpclett.2c03216 |
| Citation | 10.1021/acs.jpclett.2c03216 |
|---|---|
| Type | Mass-selected threshold photoelectron spectrum |
| Further references | 10.1063/1.4984304 10.1016/j.nima.2009.08.069 |
| T / K | 1023 |
| Source | Pyrolysis |
| Resolution / meV | 5 |
| Flux normalization | no |
| Comments | Sample (1,3-dinitrobenzene) heated to 80 °C diluted at 300-500 mbar in argon, expansion through a 100 μm pinhole and subsequent pyrolysis, mass resolution 200, field: 213 V/cm, i2PEPICO (CRF) setup |
| Date & facility | Swiss Light Source 2022 |
| Date entered | 2020-12-12 |
| Citation | 10.1021/acs.jpclett.2c03216 |
|---|---|
| Type | Franck-Condon simulation |
| Further references | Gaussian 16 eZSpectrum |
| T / K | 300 |
| Level of theory | uBLYP/cc-pVTZ |
| Convolution FWHM / meV | 25 |
| 0-0 transition / eV | 8.65 |
| Date & facility | Merlin 6 PSI |
| Date entered | 2022-12-09 |