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Database
| Aliases | propa-1,2-diene propargylene |
|---|---|
| Mass / amu | 38.05 |
| Sum formula | C3H2 |
| InChI | InChI=1S/C3H2/c1-3-2/h1-2H |
| CAS | 2008-19-7 |
| PubChem | 6432222 |
| Structure |  |
| AIE / eV | 8.97 |
| VIE / eV | 8.97 |
| AIE comment | 10.1039/c8cp00510a |
| VIE comment | 10.1039/c8cp00510a |
| Citation | 10.1039/c8cp00510a |
|---|---|
| Type | Mass-selected slow photoelectron spectrum |
| Further references | DOI of the beamline: 10.1107/S0909049512010588 DOI of the instrument: 10.1063/1.4937624 DOI of the experiment: 10.1063/1.4918634 |
| T / K | 150 |
| Source | microwave discharge flow tube reactor |
| Resolution / meV | 17 |
| Flux normalization | yes |
| Comments | Species created in a flow discharge reactor by a mix between propyne and atomic fluor Reactor temperature: 294 K, pressure in reactor: 1 Torr, extraction field: 88 V/cm, mass resolving power: 1900, energy scale with a precision of 3 meV, calibrated with Kr 5s. N.B.: this spectrum is composed of both the t-C3H2 and the c-C3H2 isomers. |
| Date & facility | 2015 SOLEIL Synchrotron DESIRS Beamline |
| Date entered | 2024-07-04 |
| Citation | 10.1039/c8cp00510a |
|---|---|
| Type | Photoionization spectrum |
| Further references | DOI of the beamline: 10.1107/S0909049512010588 DOI of the instrument: 10.1063/1.4937624 DOI of the experiment: 10.1063/1.4918634 |
| T / K | 150 |
| Source | microwave discharge flow tube reactor |
| Resolution / meV | 17 |
| Flux normalization | yes |
| Comments | Species created in a flow discharge reactor by a mix between propyne and atomic fluor Reactor temperature: 294 K, pressure in reactor: 1 Torr, extraction field: 88 V/cm, mass resolving power: 1900, energy scale with a precision of 3 meV, calibrated with Kr 5s. N.B.: this spectrum is composed of both the t-C3H2 and the c-C3H2 isomers. |
| Date & facility | 2015 SOLEIL Synchrotron DESIRS Beamline |
| Date entered | 2024-07-03 |
| Citation | 10.1039/c8cp00510a |
|---|---|
| Type | Franck-Condon simulation |
| Further references | Gaussian 09, revision A.02, calculation made at the DFT level. |
| T / K | 150 |
| Level of theory | M06-2X/AVTZ |
| Convolution FWHM / meV | 18.6 |
| 0-0 transition / eV | 8.967 |
| Comments | FC factor calculated using harmonic approximation for harmonic frequencies and normal modes in the neutral,cationic ground states and the Condon approximation for the dipole moment. Duschinsky effect considered using recursive formulae already implemented in the Gaussian09 software package. The simulation was done with a vibrational and rotational temperature of 150 K |
| Date & facility | 2015 SOLEIL Synchrotron DESIRS Beamline |
| Date entered | 2024-07-04 |