About
Database
| Aliases | ortho-pyridyl 2-pyridiyl |
|---|---|
| Mass / amu | 78 |
| Sum formula | C5H4N |
| InChI | InChI=1S/C5H4N/c1-2-4-6-5-3-1/h1-4H |
| PubChem | 12594990 |
| Structure |  |
| AIE / eV | 7.72 |
| AIE comment | 10.1039/D4CP00688G |
| Citation | 10.1039/D4CP00688G |
|---|---|
| Type | Mass-selected threshold photoelectron spectrum |
| Further references | 10.1063/1.4918634 |
| T / K | 300 |
| Source | Fluor abstraction |
| Resolution / meV | 5 |
| Comments | The radical was generated by fluor abstraction of pyridine. The spectrum consists of contributions from o- and p-pyridyl which overlap around 8.9 eV |
| Date & facility | 2021 Soleil DESIRS |
| Date entered | 2024-10-30 |
| Citation | 10.1039/D4CP00688G |
|---|---|
| Type | Franck-Condon simulation |
| Further references | The simulation was made with EzSpectrum. The calculations were performed with Orca 5.0.3 on DFT/CCSD(T) niveau. |
| T / K | 300 |
| Level of theory | DFT for optimization, CCSD(T) for energies |
| Convolution FWHM / meV | 25 |
| 0-0 transition / eV | 7.72 |
| Date & facility | 2024 Universität Würzburg |
| Date entered | 2024-10-30 |