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Database
| Aliases | 1H-indene-3-carbonitrile 3-cyanoindene |
|---|---|
| Mass / amu | 141.17 |
| Sum formula | C10H7N |
| InChI | InChI=1S/C10H7N/c11-7-9-6-5-8-3-1-2-4-10(8)9/h1-4,6H,5H2 |
| CAS | 29872-81-9 |
| PubChem | 12640829 |
| Structure |  |
| AIE / eV | 8.7 |
| AIE comment | 10.1039/D3CP04064J |
| Citation | 10.1039/D3CP04064J |
|---|---|
| Type | Mass-selected threshold photoelectron spectrum |
| Further references | 10.1063/1.4984304 10.1016/j.nima.2009.08.069 |
| T / K | 1100 |
| Source | Pyrolysis |
| Resolution / meV | 10 |
| Flux normalization | no |
| Comments | Sample (2-naphthyl azide at 45-50 °C) diluted at 100 mbar in He, 30 sccm flow rate, expansion through a 200 μm pinhole and subsequent pyrolysis, mass resolution 200, field: 213 V/cm, i2PEPICO (CRF) setup. ms-TPES contains both 2- and 3-cyanoindene. |
| Date & facility | 2022, SLS |
| Date entered | 2024-10-29 |
| Citation | 10.1039/D3CP04064J |
|---|---|
| Type | Franck-Condon simulation |
| Further references | Gaussian 16 A.03 |
| T / K | 1100 |
| Level of theory | B3LYP-D3/def2-TZVP |
| Convolution FWHM / meV | 25 |
| 0-0 transition / eV | 8.70 |
| Comments | Simulation shifted to the experimental fundamental transition (8.70 eV). |
| Date & facility | 2023 Bochum |
| Date entered | 2024-10-29 |