PSI VUV About Database

2-Naphthylnitrene

Mass / amu 141.17
Sum formula C10H7N
InChI InChI=1S/C10H7N/c1-2-6-10-8(4-1)5-3-7-9(10)11/h1-7H
Structure n/a
AIE / eV 7.72
AIE comment 10.1039/D3CP04064J

ms-TPES 7.5-7.8 eV doublet state 2A'

Citation 10.1039/D3CP04064J
Type Mass-selected threshold photoelectron spectrum
Further references 10.1063/1.4984304
10.1016/j.nima.2009.08.069
T / K 800
Source Pyrolysis
Resolution / meV 5
Flux normalization no
Comments Sample (2-naphthyl azide at 45-50 °C) diluted at 100 mbar in He, 30 sccm flow rate, expansion through a 200 μm pinhole and subsequent pyrolysis, mass resolution 200, field: 213 V/cm, i2PEPICO (CRF) setup
Date & facility 2022, SLS
Date entered 2024-10-29
MS, PH

ms-TPES 8.5-9 eV quartet state 4A′

Citation 10.1039/D3CP04064J
Type Mass-selected threshold photoelectron spectrum
Further references 10.1063/1.4984304
10.1016/j.nima.2009.08.069
T / K 800
Source Pyrolysis
Resolution / meV 5
Flux normalization no
Comments Sample (2-naphthyl azide at 45-50 °C) diluted at 100 mbar in He, 30 sccm flow rate, expansion through a 200 μm pinhole and subsequent pyrolysis, mass resolution 200, field: 213 V/cm, i2PEPICO (CRF) setup
Date & facility 2022, SLS
Date entered 2024-10-29
MS, PH

FC Simulation doublet state 2A'

Citation 10.1039/D3CP04064J
Type Franck-Condon simulation
Further references Gaussian 16 A.03
T / K 700
Level of theory B3LYP-D3/def2-TZVP
Convolution FWHM / meV 25
0-0 transition / eV 7.72
Comments Spectrum shifted towards the fundamental transition (7.72 eV).
Date & facility 2023 Bochum
Date entered 2024-10-29
MS, PH

FC Simulation quartet state 4A′

Citation 10.1039/D3CP04064J
Type Franck-Condon simulation
Further references Gaussian 16 A.03
T / K 700
Level of theory B3LYP-D3/def2-TZVP
Convolution FWHM / meV 25
0-0 transition / eV 8.64
Comments Spectrum shifted towards the fundamental transition (8.64 eV).
Date & facility 2023 Bochum
Date entered 2024-10-29
MS, PH