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Database
| Aliases | DMCB 3,4-dimethylenecyclobutene 3,4-bis(methylene)cyclobutene 3,4-dimethylene-1-cyclobutene |
|---|---|
| Mass / amu | 78.11 |
| Sum formula | C6H6 |
| InChI | InChI=1S/C6H6/c1-5-3-4-6(5)2/h3-4H,1-2H2 |
| CAS | 5291-90-7 |
| PubChem | 138446 |
| Structure |  |
| AIE / eV | 8.8 |
| AIE comment | 10.1002/hlca.19710540303 |
| Citation | 10.1039/D2FD00028H |
|---|---|
| Type | Mass-selected threshold photoelectron spectrum |
| Further references | 10.1063/1.4984304 10.1016/j.nima.2009.08.069 |
| T / K | 700 |
| Source | C6H6 isomerization |
| Resolution / meV | 5 |
| 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 | 2013-10 SLS/VUV |
| Date entered | 2022-09-19 |
| Citation | 10.1039/D2FD00028H |
|---|---|
| Type | Franck-Condon simulation |
| T / K | 350 |
| Level of theory | B3LYP/6-311++G(d,p) |
| Convolution FWHM / meV | 20 |
| 0-0 transition / eV | no |
| Comments | Gaussian16 |
| Date & facility | 2022-01 PSI |
| Date entered | 2022-12-13 |