About
Database
| Aliases | phenylaminylene |
|---|---|
| Mass / amu | 91.11 |
| Sum formula | C6H5N |
| InChI | InChI=1S/C6H5N/c7-6-4-2-1-3-5-6/h1-5H |
| CAS | 2655-25-6 |
| PubChem | 11228763 |
| Structure |  |
| AIE / eV | 8.29 |
| AIE comment | 10.1021/acs.jpca.0c01134 |
| Citation | 10.1021/acs.jpca.0c01134 |
|---|---|
| Type | Mass-selected threshold photoelectron spectrum |
| Further references | 10.1063/1.4984304 10.1016/j.nima.2009.08.069 |
| T / K | 750 |
| Source | Pyrolysis |
| Resolution / meV | 5 |
| Flux normalization | no |
| Comments | Sample (phenyl azide) diluted in 1-2 bar (abs.) argon, expansion through a 100 μm pinhole and subsequent pyrolysis, mass resolution 200, field: 218 V/cm, i2PEPICO (CRF) setup |
| Date & facility | 2019 Swiss Light Source |
| Date entered | 2022-12-12 |
| Citation | 10.1021/acs.jpca.0c01134 |
|---|---|
| Type | Franck-Condon simulation |
| Further references | Gaussian G16 eZSpectrum |
| T / K | 600 |
| Level of theory | B3LYP/6-311G(2d,d,p) |
| Convolution FWHM / meV | 35 |
| 0-0 transition / eV | 8.29 |
| Comments | FC Simulation 8.29 eV (X+ 2B2) and 9.73 eV (a+ 4A1) |
| Date & facility | 2019 PSI and Bochum Cluster |
| Date entered | 2022-12-12 |