About
Database
| Aliases | 3-Pyridylmethylradical 3-Pyridylmethyl radical 3-Picolyl radical |
|---|---|
| Mass / amu | 92.12 |
| Sum formula | C6H6N |
| InChI | InChI=1S/C6H6N/c1-6-3-2-4-7-5-6/h2-5H,1H2 |
| CAS | 61204-14-6 |
| PubChem | 100983907 |
| Structure |  |
| AIE / eV | 7.59 |
| AIE comment | 10.1002/anie.201703433 |
| Citation | 10.1002/anie.201703433 |
|---|---|
| Type | Mass-selected threshold photoelectron spectrum |
| Further references | 10.1063/1.3082016 10.1016/j.nima.2009.08.069 |
| T / K | 900 |
| Source | Pyrolysis |
| Resolution / meV | 5 |
| Flux normalization | no |
| Comments | Aminomethylpyridine precursor at 0.3-0.5 bar (abs.) Ar buffer gas. Expanded through a 100 µm pinhole into a SiC pyrolysis reactor. electric field 120 V/cm, iPEPICO setup, mass resolution 100. |
| Date & facility | 2016/2017, PSI, SLS |
| Date entered | 2023-01-09 |
| Citation | 10.1002/anie.201703433 |
|---|---|
| Type | Franck-Condon simulation |
| Further references | Gaussian 09/16, eZSpectrum |
| T / K | 500 |
| Level of theory | B3LYP/6-311G(2d,d,p) |
| Convolution FWHM / meV | 25 |
| 0-0 transition / eV | 7.59 |
| Date & facility | 2016/2017, PSI, SLS |
| Date entered | 2023-01-09 |