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| Aliases | cyclopropadienylidene carbene c-C3H2 1,2-cyclopropadiene cyclopropan 1,3-dien cyclopropadienylidene |
|---|---|
| Mass / amu | 38.05 |
| Sum formula | C3H2 |
| InChI | InChI=1S/C3H2/c1-2-3-1/h1-2H |
| CAS | 16165-40-5 |
| PubChem | 6432149 |
| Structure |  |
| AIE / eV | 9.17 |
| VIE / eV | 9.33 |
| AIE comment | 10.1021/jp104019d |
| VIE comment | 10.1039/c8p00510a |
| Citation | 10.1039/c6cp01068g |
|---|---|
| Type | Mass-selected threshold photoelectron spectrum |
| Further references | 10.1063/1.3082016 10.1016/j.nima.2009.08.069 |
| T / K | 740 |
| Source | Pyrolysis |
| Resolution / meV | 5 |
| Flux normalization | yes |
| Comments | Quadricyclane precursor (15°C) diluted in Ar buffer gas (1.8 bar, abs.). Expanded through a 100 µm pinhole into a SiC pyrolysis reactor (740 K). electric field 120 V/cm, mass resolution 100. |
| Date & facility | 2015, PSI, SLS. |
| Date entered | 2023-01-09 |
| Citation | 10.1021/jp104019d |
|---|---|
| Type | Franck-Condon simulation |
| Further references | Gaussian 09, FCFit |
| T / K | 0 |
| Level of theory | B3LYP/6-311++G(d,p) |
| Convolution FWHM / meV | 25 |
| 0-0 transition / eV | 9.17 |
| Date & facility | 2010, Wuerzburg Cluster |
| Date entered | 2023-01-09 |
| 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 | 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 | Franck-Condon simulation |
| Further references | Gaussian 9, revision A.02, theory calculation made at the DFT level. |
| T / K | 150 |
| Level of theory | M06-2X/AVTZ |
| Convolution FWHM / meV | 18.6 |
| 0-0 transition / eV | 9.178 |
| 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 |
| Date & facility | 2015 SOLEIL Synchrotron DESIRS Beamline |
| Date entered | 2024-07-04 |