About
Database
| Aliases | phenylethynyl radical |
|---|---|
| Mass / amu | 101.12 |
| Sum formula | C8H5 |
| InChI | InChI=1S/C8H5/c1-2-8-6-4-3-5-7-8/h3-7H |
| PubChem | 5358391 |
| Structure |  |
| AIE / eV | 8.9 |
| AIE comment | 10.1039/D4CP02129K |
| Citation | 10.1039/D4CP02129K |
|---|---|
| Type | Mass-selected threshold photoelectron spectrum |
| Further references | 10.1063/1.4984304 10.1016/j.nima.2009.08.069 |
| T / K | 1500 |
| Source | Chen-type pyrolysis |
| Resolution / meV | 5 |
| Flux normalization | no |
| Comments | CRF-PEPICO endstation, VUV beamline, SLS, mass resolution 200, field: 218 V/cm, precursor: (bromoethynyl)benzene sublimed (in vacuum sample container) and dilluted in He. ⚠️ The spectrum may contain other isomers below 8.6 eV. |
| Date & facility | SLS, 2022 |
| Date entered | 2025-04-03 |
| Citation | 10.1039/D4CP02129K |
|---|---|
| Type | Franck-Condon simulation |
| Further references | Gaussian 16, sum of 3X+ (8.90 eV) and 1A+ (9.02 eV) state simulation |
| T / K | 1500 |
| Level of theory | ωB97XD/6-311++G** |
| Convolution FWHM / meV | 48 |
| 0-0 transition / eV | 8.90 |
| Date & facility | Bochum |
| Date entered | 2025-04-03 |