About
Database
| Aliases | o-iodobenzyl ortho-iodobenzyl |
|---|---|
| Mass / amu | 217.03 |
| Sum formula | C7H6I |
| InChI | InChI=1S/C7H6I/c1-6-4-2-3-5-7(6)8/h2-5H,1H2 |
| PubChem | 57451262 |
| Structure |  |
| AIE / eV | 7.31 |
| VIE / eV | 7.31 |
| AIE comment | 10.1021/acs.jpca.3c04688 |
| VIE comment | 10.1021/acs.jpca.3c04688 |
| Citation | 10.1021/acs.jpca.3c04688 |
|---|---|
| Type | Mass-selected threshold photoelectron spectrum |
| Further references | 10.1063/1.4984304 10.1016/j.nima.2009.08.069 |
| T / K | 850 |
| Source | Pyrolysis |
| Resolution / meV | 10 |
| Flux normalization | no |
| Comments | Sample (2-iodobenzyl iodide at 50-55 °C) diluted at 100 mbar in argon, 30-40 sccm flow rate, expansion through a 200 μm pinhole and subsequent pyrolysis, mass resolution 200, field: 213 V/cm, i2PEPICO (CRF) setup |
| Date & facility | 2022, SLS |
| Date entered | 2024-10-29 |
| Citation | 10.1021/acs.jpca.3c04688 |
|---|---|
| Type | Franck-Condon simulation |
| Further references | Gaussian 16 A03 |
| T / K | 300 |
| Level of theory | B3LYP-D3/def2-TZVP |
| Convolution FWHM / meV | 25 |
| 0-0 transition / eV | 7.31 |
| Comments | Simulation was shifted to the experimental 0-0 transition (7.31 eV). |
| Date & facility | 2022, Bochum |
| Date entered | 2024-10-29 |
| Citation | 10.1021/acs.jpca.3c04688 |
|---|---|
| Type | Franck-Condon simulation |
| Further references | Gaussian 16 A.03 |
| T / K | 300 |
| Level of theory | B3LYP-D3/def2-TZVP |
| Convolution FWHM / meV | 25 |
| 0-0 transition / eV | 8.77 |
| Comments | Simulation was shifted to the experimental 0-0 transition (8.77 eV). |
| Date & facility | 2022, Bochum |
| Date entered | 2024-10-29 |