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Database
| Aliases | ortho-benzyne 1,3-cyclohexadien-5-yne 1,2-benzyne cyclohexa-1,3-dien-5-yne 1,2-didehydrobenzene 1,2-dehydrobenzene dehydrobenzene didehydrobenzene arine 1,2-phenyleneradical |
|---|---|
| Mass / amu | 76.1 |
| Sum formula | C6H4 |
| InChI | InChI=1S/C6H4/c1-2-4-6-5-3-1/h1-4H |
| CAS | 462-80-6 |
| PubChem | 123068 |
| Structure |  |
| AIE / eV | 9.56 |
| VIE / eV | 9.77 |
| AIE comment | 10.1039/C7CP08055G |
| VIE comment | 10.1039/C7CP08055G |
| Citation | 10.1039/C7CP08055G |
|---|---|
| Type | Mass-selected threshold photoelectron spectrum |
| Further references | 10.1063/1.3082016 10.1016/j.nima.2009.08.069 |
| T / K | 920 |
| Source | pyrolysis |
| Resolution / meV | 5 |
| Flux normalization | no |
| Comments | benzocyclo-butenedione precursor heated to 90C at 300mbar Ar buffer gas. Expanded through a 100µm pinhole into a SiC pyrolysis reactor. electric field 120V/cm iPEPICO endstation |
| Date & facility | Swiss Light Source, VUV (x04db) beamline, 2017/2018 |
| Date entered | 2022-12-06 |
| Citation | 10.1039/C7CP08055G |
|---|---|
| Type | Franck-Condon simulation |
| Further references | Geometry optimization and Frequencies: MOLCAS 7.8 FC simulation: eZSpectrum |
| T / K | 500 |
| Level of theory | (SA-MS-)CASPT2/cc-pVZ |
| Convolution FWHM / meV | 25-40 |
| 0-0 transition / eV | 9.56 |
| Comments | spectrum shifted to fit experimental spectrum, simulation includes three different ion states (2A, 2B and 2A) |
| Date & facility | Merlin cluster PSI , 2017/2018 |
| Date entered | 2022-12-06 |