About
Database
| Mass / amu | 378.46 |
|---|---|
| Sum formula | C30H18 |
| InChI | InChI=1S/C30H18/c1-2-6-20-10-24-14-28-18-30-16-26-12-22-8-4-3-7-21(22)11-25(26)15-29(30)17-27(28)13-23(24)9-19(20)5-1/h1-18H |
| CAS | 258-38-8 |
| PubChem | 5460712 |
| Structure |  |
| AIE / eV | 6.21 |
| AIE comment | 10.1021/acs.jpclett.3c03580 |
| Citation | 10.1021/acs.jpclett.3c03580 |
|---|---|
| Type | Mass-selected threshold photoelectron spectrum |
| Further references | 10.1063/1.4984304 10.1016/j.nima.2009.08.069 |
| T / K | 593 |
| Source | oven |
| Resolution / meV | 5 |
| Flux normalization | no |
| Comments | vaporized in a oven at 320 °C in high vacuum. Effusive beam, mass resolution 200, field: 213 V/cm, i2PEPICO (CRF) setup |
| Date & facility | SLS, October 2021 |
| Date entered | 2024-02-28 |
| Citation | 10.1021/acs.jpclett.3c03580 |
|---|---|
| Type | Franck-Condon simulation |
| Further references | Gaussian 16, eZspectrum, sum of X+ and A+ state simulation |
| T / K | 300 |
| Level of theory | (TD)-B3LYP/6-311++G(d,p) |
| Convolution FWHM / meV | 50 |
| 0-0 transition / eV | 6.20 |
| Date & facility | SLS, October 2021 |
| Date entered | 2024-02-28 |