About
Database
| Aliases | meta-xylyl m-methylbenzyl 3-methylbenzyl |
|---|---|
| Mass / amu | 105.16 |
| Sum formula | C8H9 |
| InChI | InChI=1S/C8H9/c1-7-4-3-5-8(2)6-7/h3-6H,1H2,2H3 |
| CAS | 2348-47-2 |
| Structure |  |
| AIE / eV | 7.11 |
| VIE / eV | 7.11 |
| AIE comment | 10.1021/jp501117n |
| Citation | 10.1021/jp501117n |
|---|---|
| Type | Mass-selected threshold photoelectron spectrum |
| Further references | 10.1063/1.3082016 10.1016/j.nima.2009.08.069 |
| T / K | 1000 |
| Source | pyrolysis |
| Resolution / meV | 5 |
| Flux normalization | no |
| Comments | Sample (3-methyl benzylbromide) diluted at 70 mbar in argon, expansion through a 150 μm pinhole and subsequent pyrolysis, mass resolution 100, field: 120 V/cm, iPEPICO setup |
| Date & facility | Swiss Light Source, VUV (x04db) beamline, 2011/2012 |
| Date entered | 2021-10-04 |
| Citation | 10.1039/C7CP08466H |
|---|---|
| Type | Mass-selected threshold photoelectron spectrum |
| Further references | 10.1063/1.4984304 10.1016/j.nima.2009.08.069 |
| T / K | 1000 |
| Source | pyrolysis |
| Resolution / meV | 5 |
| Flux normalization | no |
| Comments | Sample (3-methylbenzylbromide) diluted at 300 mbar in argon, expansion through a 100 µm pinhole and subsequent pyroylsis, mass resolution 100, field: 250 V/cm, i2PEPICO setup. |
| Date & facility | Swiss Light Source, VUV beamline, July 2017 |
| Date entered | 2021-10-04 |
| Citation | 10.1039/C7CP08466H |
|---|---|
| Type | Franck-Condon simulation |
| Further references | Gaussian 16rev. A.03 suite |
| T / K | 500 |
| Level of theory | ωB97X-D/cc-pVTZ |
| Convolution FWHM / meV | 20 |
| 0-0 transition / eV | 7.11 |
| Comments | spectrum shifted to fit experimental spectrum, vibrations scaled by 0.954 |
| Date & facility | Merlin 6, PSI |
| Date entered | 2021-10-04 |
| Citation | 10.1039/C7CP08466H |
|---|---|
| Type | Franck-Condon simulation |
| Further references | Program: Gaussian 16rev. A.03 suite |
| T / K | 500 |
| Level of theory | ωB97X-D/cc-pVTZ |
| Convolution FWHM / meV | 20 |
| 0-0 transition / eV | 8.77 |
| Comments | spectrum shifted to fit experimental spectrum, vibrations scaled by 0.954 |
| Date & facility | Merlin 6, PSI |
| Date entered | 2021-10-04 |
| Citation | 10.1039/C7CP08466H |
|---|---|
| Type | Franck-Condon simulation |
| Further references | Program: Gaussian 16rev. A.03 suite |
| T / K | 500 |
| Level of theory | ωB97X-D/cc-pVTZ |
| Convolution FWHM / meV | 20 |
| 0-0 transition / eV | 9.48 |
| Comments | spectrum shifted to fit experimental spectrum, vibrations scaled by 0.954, TD-DFT |
| Date & facility | Merlin 6, PSI |
| Date entered | 2021-10-04 |