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| Aliases | 1-pyrenylethyne (1-pyrenyl)acetylene 1-(1-pyrenyl)ethyne |
|---|---|
| Mass / amu | 226.08 |
| Sum formula | C18H10 |
| InChI | InChI=1S/C18H10/c1-2-12-6-7-15-9-8-13-4-3-5-14-10-11-16(12)18(15)17(13)14/h1,3-11H |
| CAS | 34993-56-1 |
| PubChem | 154905 |
| Structure |  |
| AIE / eV | 7.39 |
| AIE comment | 10.3847/1538-4357/ab4418 |
| Citation | 10.1088/0004-637X/810/2/114 |
|---|---|
| Type | Mass-selected slow photoelectron spectrum |
| Further references | Vacuum apparatus SAPHIRS: 10.1016/0301-0104(96)00164-4 pBasex algorithm for Abel inversion: 10.1063/1.1807578 Beamline DESIRS: 10.1107/S0909049512010588 Double-imaging PEPICO spectrometer DELICIOUS III: 10.1063/1.4807751 |
| T / K | 403 |
| Source | continuous, molecular beam |
| Resolution / meV | 11.5 |
| Flux normalization | Yes, flux from IRD AXUV100 photodiode |
| Comments | 1-Ethynylpyrene powder (purity 96%), finely ground, dispersed in ultrafine glass wool ball, in oven at 130 °C; helium (purity ≥99.999%) as carrier gas, backing pressure 0.5–1 bar, nozzle 70 mum in diameter (140 °C), two skimmers 1 mm in diameter (three differentially pumped vacuum chambers); extraction field of 90 V/cm; spectrum obtained from a mass-selected photoelectron image measured with a double-imaging PEPICO spectrometer; 18,034 s counting time. |
| Date & facility | 2014/12 SOLEIL/DESIRS/SAPHIR/DELICIOUS III |
| Date entered | 2025-07-29 |
| Citation | 10.3847/1538-4357/ab4418 |
|---|---|
| Type | Mass-selected threshold photoelectron spectrum |
| Further references | i2PEPICO spectrometer: 10.1063/1.4742769 and 10.1063/1.4984304 |
| T / K | 343 |
| Source | continuous, effusive |
| Resolution / meV | 5 |
| Flux normalization | Yes, flux from photodiode |
| Comments | 1-Ethynylpyrene powder (purity 96%), as provided, dispersed in glass wool ball heated to 70 °C; effusion through a round aperture 1 mm in diameter; extraction field of 160 V/cm. |
| Date & facility | 2018/04 SLS/VUV |
| Date entered | 2025-07-29 |
| Citation | 10.3847/1538-4357/ab4418 |
|---|---|
| Type | Franck-Condon simulation |
| Further references | Gaussian 16, Revision B.01 |
| T / K | 343 |
| Level of theory | DFT-B3LYP/6-311++G(d,p) |
| Convolution FWHM / meV | 30 |
| 0-0 transition / eV | 7.391 eV |
| Comments | The theoretical origin was actually at 7.078 eV. For the simulation, the origin was shifted to the observed adiabatic ionization energy value of 7.391 eV. The "tight" convergence criteria and "ultrafine" integration grid implemented in Gaussian 16 were applied to optimize the geometries of the ground and excited states. The band positions with respect to the origin correspond to harmonic vibrational frequencies in the excited state, with no scaling applied. The combinations of up to four vibrational quanta were taken into account to describe the ground state. |
| Date & facility | 2019/07 MPIA |
| Date entered | 2025-07-29 |