About
Database
| Mass / amu | 115.15 |
|---|---|
| Sum formula | C9H7 |
| InChI | InChI=1S/C9H7/c1-2-6-9-7-4-3-5-8-9/h1,3-8H |
| PubChem | 12591150 |
| Structure |  |
| AIE / eV | 7.24 |
| AIE comment | 10.1002/cphc.201402446 |
| Citation | 10.1002/cphc.201402446 |
|---|---|
| Type | Mass-selected threshold photoelectron spectrum |
| Further references | 10.1063/1.3082016 10.1016/j.nima.2009.08.069 |
| T / K | 1000 |
| Source | Pyrolysis |
| Resolution / meV | 10 |
| Flux normalization | no |
| Comments | Sample (3-Phenyl-3-bromopropyne) heated to 60 °C, diluted in argon (0.1-0.2 bar), expansion through a 100 μm pinhole and subsequent pyrolysis, mass resolution 200, field: 120 V/cm, iPEPICO setup |
| Date & facility | SLS, 2014 |
| Date entered | 2024-10-30 |
| Citation | 10.1002/cphc.201402446 |
|---|---|
| Type | Franck-Condon simulation |
| Further references | Gaussian 09, eZSpectrum |
| T / K | 0 |
| Level of theory | B3LYP/6-311G(2d,d,p) |
| Convolution FWHM / meV | 40 |
| 0-0 transition / eV | 7.24 |
| Comments | Simulation was shifted to the exerimental fundamental transition (7.24 eV). AIE(CBS-QB3)=7.30 eV |
| Date & facility | 2014, Wurzburg cluster |
| Date entered | 2024-10-30 |