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Database
| Aliases | phenylamino anilino radical benzenaminyl anilinyl aminobenzene |
|---|---|
| Mass / amu | 92.12 |
| Sum formula | C6H6N |
| InChI | InChI=1S/C6H6N/c7-6-4-2-1-3-5-6/h1-5,7H |
| CAS | 2348-49-4 |
| PubChem | 137550 |
| Structure |  |
| AIE / eV | 8.02 |
| VIE / eV | 8.26 |
| AIE comment | 10.1021/acs.jpca.9b07273 |
| VIE comment | 10.1021/ja00895a006 |
| Citation | 10.1021/acs.jpca.9b07273 |
|---|---|
| Type | Mass-selected threshold 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 | 300 |
| Source | microwave discharge flow tube reactor |
| Resolution / meV | 5 |
| Flux normalization | yes |
| Comments | Species created in a flow discharge reactor by a mix between aniline and atomic fluor (commercial aniline 98% purity). Pressure in reactor: 1 Torr, DC extraction field: 53 V/cm, mass resolving power: 1900, energy scale with a precision of 3 meV, calibrated with Kr 5s. |
| Date & facility | 2018 SOLEIL Synchrotron DESIRS Beamline |
| Date entered | 2024-07-04 |
| Citation | 10.1021/acs.jpca.9b07273 |
|---|---|
| Type | Franck-Condon simulation |
| Further references | DFT level of theory (M06-2X) using the AVTZ basis set with Gaussian09, related DOI: 10.1021/j100622a001 |
| T / K | 300 |
| Level of theory | M06-2X/AVTZ |
| Convolution FWHM / meV | 18.6 |
| 0-0 transition / eV | 9.51 |
| Comments | simulation shifted to higher energies by 0.17 eV to match the experimental spectra. The Duschinsky effect was considered using recursive formulae already implemented in the Gaussian09 software package. |
| Date & facility | 2018 SOLEIL Synchrotron DESIRS Beamline |
| Date entered | 2024-07-05 |
| Citation | 10.1021/acs.jpca.9b07273 |
|---|---|
| Type | Franck-Condon simulation |
| Further references | DFT level of theory (M06-2X) using the AVTZ basis set with Gaussian09, related DOI: 10.1021/j100622a001 |
| T / K | 300 |
| Level of theory | M06-2X/AVTZ |
| Convolution FWHM / meV | 18.6 |
| 0-0 transition / eV | 8.02 |
| Comments | simulation shifted to lower energies by 0.02 eV to match the experimental spectra. The Duschinsky effect was considered using recursive formulae already implemented in the Gaussian09 software package. |
| Date & facility | 2018 SOLEIL Synchrotron DESIRS Beamline |
| Date entered | 2024-07-08 |