PSI VUV About Database

p-Xylyl

Aliases para-xylyl
p-xylyl
p-methylbenzyl
4-methylbenzyl
Mass / amu 105.16
Sum formula C8H9
InChI InChI=1S/C8H9/c1-7-3-5-8(2)6-4-7/h3-6H,1H2,2H3
CAS 2348-52-9
PubChem 137552
Structure n/a
AIE / eV 6.94
VIE / eV 6.94
AIE comment 10.1021/jp501117n

ms-TPES X+ 1A' ← X 2A' (S0+ state)

Citation 10.1021/jp501117n
Type Mass-selected threshold photoelectron spectrum
Further references 10.1063/1.3082016
10.1016/j.nima.2009.08.069
T / K 1000
Source pyrolysis
Resolution / meV 5
Flux normalization no
Comments Sample (4-methyl benzylbromide) diluted at 70 mbar in argon, expansion through a 150 μm pinhole and subsequent pyroylsis, field: 120 V/cm, iPEPICO setup
Date & facility Swiss Light Source, VUV (x04db) beamline, 2011/2012
Date entered 2020-12-12
PH

ms-TPES for excited states T0+ and S1+

Citation 10.1039/C7CP08466H
Type Mass-selected threshold photoelectron spectrum
Further references 10.1063/1.4984304 10.1016/j.nima.2009.08.069
T / K 1200
Source pyrolysis
Resolution / meV 5
Flux normalization no
Comments Sample (4-methyl benzylbromide, heated 40 °C) diluted at 300 mbar in argon, expansion through a 100 μm pinhole and subsequent pyrolysis, field: 250 V/cm, i2PEPIO setup
Date & facility Swiss Light Source, VUV (x04db) beamline, July 2017
Date entered 2021-10-19
PH

X+ 1A' ← X 2A' Simulation (S0+ ← D0)

Citation 10.1039/C7CP08466H
Type Franck-Condon simulation
Further references Program: Gaussian 16rev. A.03 suite
T / K 400
Level of theory ωB97X-D/cc-pVTZ
Convolution FWHM / meV 20
0-0 transition / eV 6.95
Comments spectrum shifted to fit experimental spectrum, vibrations scaled by 0.954
Date & facility Merlin 6, PSI
Date entered 2021-10-19
PH

T0+ ← D0 simulation

Citation 10.1039/C7CP08466H
Type Franck-Condon simulation
Further references Program: Gaussian 16rev. A.03 suite
T / K 400
Level of theory ωB97X-D/cc-pVTZ
Convolution FWHM / meV 20
0-0 transition / eV 9.021
Comments spectrum shifted to fit experimental spectrum, vibrations scaled by 0.954
Date & facility Merlin 6, PSI
Date entered 2021-10-19
PH

S1+ ← D0 simulation

Citation 10.1039/C7CP08466H
Type Franck-Condon simulation
Further references Program: Gaussian 16rev. A.03 suite
T / K 400
Level of theory ωB97X-D/cc-pVTZ
Convolution FWHM / meV 20
0-0 transition / eV 9.545
Comments spectrum shifted to fit experimental spectrum, vibrations scaled by 0.954
Date & facility Merlin 6, PSI
Date entered 2021-10-19
PH