PSI VUV About Database

1-propynylbenzene

Aliases 1-Phenyl-1-propyne
Prop-1-yn-1-ylbenzene
Prop-1-ynylbenzene
Benzene, 1-propynyl-
Mass / amu 116.16
Sum formula C9H8
InChI InChI=1S/C9H8/c1-2-6-9-7-4-3-5-8-9/h3-5,7-8H,1H3
CAS 673-32-5
PubChem 69601
Structure n/a
AIE / eV 8.4
AIE comment 10.1021/jp5085982

ms-TPES ground state high resolution

Citation 10.1021/jp5085982
Type Mass-selected threshold photoelectron spectrum
Further references 10.1063/1.4984304
10.1016/j.nima.2009.08.069
T / K 300
Source effusive
Resolution / meV 5
Flux normalization no
Comments effusive inlet, iPEPICO, 120 V/cm, mass resolution 100
Date & facility 2013/2014 SLS, PSI.
Date entered 2023-01-09
PH

FC Simulation X+ 2A''

Citation 10.1021/jp5085982
Type Franck-Condon simulation
Further references Gaussian 16, eZSpectrum
T / K 300
Level of theory wB97xd/6-311++g(d,p)
Convolution FWHM / meV 5
0-0 transition / eV 8.40
Date & facility 2013/2014 SLS, PSI.
Date entered 2023-01-09
PH

ms-TPES survey scan

Citation 10.1021/jp5085982
Type Threshold photoelectron spectrum
Further references 10.1063/1.4984304
10.1016/j.nima.2009.08.069
T / K 300
Source effusive
Resolution / meV 5
Flux normalization no
Comments effusive inlet, iPEPICO, 120 V/cm, mass resolution 100
Date & facility 2013/2014 SLS, PSI.
Date entered 2023-01-09
PH

FC Simulation C+ 2A''

Citation 10.1021/jp5085982
Type Franck-Condon simulation
Further references Gaussian 09, eZspectrum
T / K 300
Level of theory TD-wB97xd/6-311++G(d,p)
Convolution FWHM / meV 5
0-0 transition / eV 10.57
Date & facility 2013/2014 SLS, PSI.
Date entered 2023-01-09
PH