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Database
| Aliases | 5-Methylene-1,3-cyclopentadiene 5-Methylidenecyclopenta-1,3-diene |
|---|---|
| Mass / amu | 78.11 |
| Sum formula | C6H6 |
| InChI | InChI=1S/C6H6/c1-6-4-2-3-5-6/h2-5H,1H2 |
| CAS | 497-20-1 |
| PubChem | 136323 |
| Structure |  |
| AIE / eV | 8.4 |
| VIE / eV | 8.4 |
| AIE comment | 10.1039/D2FD00028H |
| Citation | 10.1039/D2FD00028H |
|---|---|
| Type | Mass-selected threshold photoelectron spectrum |
| Further references | 10.1063/1.4984304 10.1016/j.nima.2009.08.069 |
| Flux normalization | no |
| Comments | The unimolecular isomerisation of the prompt propargyl + propargyl “head-to-head” adduct, 1,5-hexadiyne, to fulvene and benzene by the 3,4-dimethylenecyclobut-1-ene (DMCB) intermediate (all C6H6) |
| Date & facility | SLS/VUV |
| Date entered | 2022-09-19 |
| Citation | 10.1039/D2FD00028H |
|---|---|
| Type | Photoionization spectrum |
| Further references | 10.1063/1.4984304 10.1016/j.nima.2009.08.069 |
| Flux normalization | no |
| Comments | The unimolecular isomerisation of the prompt propargyl + propargyl “head-to-head” adduct, 1,5-hexadiyne, to fulvene and benzene by the 3,4-dimethylenecyclobut-1-ene (DMCB) intermediate (all C6H6) |
| Date & facility | SLS/VUV |
| Date entered | 2022-09-19 |
| Citation | 10.1039/D2FD00028H |
|---|---|
| Type | Franck-Condon simulation |
| Further references | Gaussian 16, eZSpectrum |
| T / K | 300 |
| Level of theory | (TD) B3LYP/6-311++G(d,p) |
| Convolution FWHM / meV | 25 |
| 0-0 transition / eV | 8.4 |
| Date & facility | PSI, Merlin Feb. 2022 |
| Date entered | 2023-02-01 |