About
Database
| Aliases | cyclopentadiene 1,3-cyclopetadiene cyclopenta-1,3-diene |
|---|---|
| Mass / amu | 66.1 |
| Sum formula | C5H6 |
| InChI | InChI=1S/C5H6/c1-2-4-5-3-1/h1-4H,5H2 |
| CAS | 542-92-7 |
| PubChem | 7612 |
| Structure |  |
| AIE / eV | 8.58 |
| AIE comment | 10.1002/hlca.19770600714 |
| Citation | 10.1039/D1SC00654A |
|---|---|
| Type | Mass-selected threshold photoelectron spectrum |
| Further references | 10.1063/1.4984304 10.1016/j.nima.2009.08.069 |
| T / K | 853 |
| Source | Guaiacol catalytic pyrolysis |
| Resolution / meV | 20 |
| Flux normalization | no |
| Comments | guaiacol catalytic pyrolysis using HZSM-5 as a catalyst in a quartz glass reactor |
| Date & facility | 2022.09 & SLS/VUV |
| Date entered | 2022-09-15 |
| Citation | 10.1039/D1SC00654A |
|---|---|
| Type | Photoionization spectrum |
| Further references | 10.1063/1.4984304 10.1016/j.nima.2009.08.069 |
| T / K | 853 |
| Source | Guaiacol catalytic pyrolysis |
| Resolution / meV | 20 |
| Flux normalization | no |
| Comments | guaiacol catalytic pyrolysis using HZSM-5 as a catalyst in a quartz glass reactor; hv: 8.0 - 10.5 eV |
| Date & facility | 2022.09 & SLS/VUV |
| Date entered | 2022-09-15 |
| Citation | 10.1039/D1SC00654A |
|---|---|
| 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 | 62 |
| 0-0 transition / eV | 8.27 |
| Comments | fc simulation of cyclopentadiene ground state |
| Date & facility | 2022.09 & PSI Merlin 6 |
| Date entered | 2022-09-15 |