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Database
| Aliases | oxomethylene cyclohexadienone 2-carbonyl cyclohexadienone |
|---|---|
| Mass / amu | 120.11 |
| Sum formula | C7H4O2 |
| InChI | InChI=1S/C7H4O2/c8-5-6-3-1-2-4-7(6)9/h1-4H |
| CAS | 21083-33-0 |
| PubChem | 140801 |
| Structure |  |
| AIE / eV | 8.35 |
| VIE / eV | 8.35 |
| AIE comment | 10.1039/D1CP05206C |
| Citation | 10.1039/D1CP05206C |
|---|---|
| Type | Mass-selected threshold photoelectron spectrum |
| Further references | 10.1063/1.4984304 10.1016/j.nima.2009.08.069 |
| T / K | 850 |
| Source | Salicylamide pyrolysis |
| Resolution / meV | 5 |
| Flux normalization | no |
| Comments | Extraction field strength: 213 V cm-1 salicylamide (in sample container, 100 µm pinhole) pyroylsis, SiC Reactor, argon buffer gas, sample at 338 K |
| Date & facility | 2020/05 & SLS/VUV |
| Date entered | 2022-09-16 |
| Citation | 10.1039/D1CP05206C |
|---|---|
| Type | Photoionization spectrum |
| Further references | 10.1063/1.4984304 10.1016/j.nima.2009.08.069 |
| T / K | 850 |
| Source | Salicylamide pyrolysis |
| Resolution / meV | 5 |
| Flux normalization | no |
| Comments | Extraction field strength: 213 V cm-1 salicylamide (in sample container, 100 µm pinhole) pyroylsis, SiC Reactor, argon buffer gas, sample at 338 K |
| Date & facility | 2020/05 & SLS/VUV |
| Date entered | 2022-09-16 |
| Citation | 10.1039/D1CP05206C |
|---|---|
| Type | Franck-Condon simulation |
| Further references | Program: Gaussian 16rev. A.03 suite |
| T / K | 500 |
| Level of theory | B3LYP/6-311+G(d,p) |
| Convolution FWHM / meV | 23 |
| 0-0 transition / eV | 8.282 |
| Comments | Franck-Condon Simulation of 6-carbonyl-2,4-cyclohexadien-1-one Ground State |
| Date & facility | 2020/05 & PSI Merlin 6 |
| Date entered | 2022-09-16 |
| Citation | 10.1039/D1CP05206C |
|---|---|
| Type | Franck-Condon simulation |
| Further references | Program: Gaussian 16rev. A.03 suite |
| T / K | 500 |
| Level of theory | B3LYP/6-311+G(d,p) |
| Convolution FWHM / meV | 23 |
| 0-0 transition / eV | 8.675 |
| Comments | Franck-Condon Simulation of 6-carbonyl-2,4-cyclohexadien-1-one 1st Excited State, TD-DFT |
| Date & facility | 2020/05 & PSI Merlin 6 |
| Date entered | 2022-09-16 |