About
Database
| Aliases | meta-xylylene |
|---|---|
| Mass / amu | 106.15 |
| Sum formula | C8H8 |
| InChI | InChI=1S/C8H16/c1-7-4-3-5-8(2)6-7/h7-8H,3-6H2,1-2H3 |
| PubChem | 137548 |
| Structure |  |
| AIE / eV | 7.27 |
| VIE / eV | 7.27 |
| AIE comment | 10.1021/jacs.7b06714 |
| Citation | 10.1021/jacs.7b06714 |
|---|---|
| Type | Mass-selected threshold photoelectron spectrum |
| Further references | https://doi.org/10.1063/1.3082016 https://doi.org/10.1016/j.nima.2009.08.069 |
| T / K | 900 |
| Source | pyrolysis |
| Resolution / meV | 5 |
| Flux normalization | yes |
| Comments | m-C8H8I2 precursor heated to 70 °C at 300 mbar Ar buffer gas. Expanded through a 100 µm pinhole into a SiC pyrolysis reactor. electric field 120 V/cm |
| Date & facility | Swiss Light Source, VUV beamline, 2015/2016/2017 |
| Date entered | 2020-12-12 |
| Citation | 10.1021/jacs.7b06714 |
|---|---|
| Type | Franck-Condon simulation |
| Further references | Gaussian 09, eZspectrum, Q-chem |
| T / K | 400 |
| Level of theory | B3LYP/aug-cc-pVTZ |
| Convolution FWHM / meV | 25 |
| 0-0 transition / eV | 7.25 |
| Comments | spectrum shifted to fit experimental spectrum, first band X+ (2B1), second band A+(2A2) |
| Date & facility | Paul Scherrer Institute Merlin 5/6 |
| Date entered | 2021-10-19 |