PSI VUV About Database

Fluorocyclohexane

Aliases cyclohexyl fluoride
Mass / amu 102.15
Sum formula C6H11F
InChI InChI=1S/C6H11F/c7-6-4-2-1-3-5-6/h6H,1-5H2
CAS 372-46-3
PubChem 78988
Structure n/a
AIE / eV 10.12
AIE comment 10.1039/C9CP05617C

TPES 8.91-15.18 eV

Citation 10.1039/C9CP05617C
Type Threshold photoelectron spectrum
Further references 10.1063/5.0018293
T / K 298
Source effusive
Resolution / meV 5
Flux normalization no
Comments 600 lines/mm grating; 125 V/cm extraction field, see 10.1063/5.0018293 for assignment and ionization energies of ax/eq conformers and electronic states
Date & facility 2017-01, SLS/VUV
Date entered 2022-12-09
XW, AB

FC simulation for pseudo-A″ state of axial conformer (a-C6H11F+(C1, pseudo-A″))

Citation 10.1039/C9CP05617C
Type Franck-Condon simulation
Further references Gaussian 16
T / K 298
Level of theory B3LYP/6-311+G(d,p)
Convolution FWHM / meV 12
Comments Origin transition shifted to match expt spectrum
Date & facility 2019, SLS/VUV
Date entered 2022-12-09
XW, AB

FC simulation for A′ state of axial conformer (a-C6H11F+(CS, A′))

Citation 10.1039/C9CP05617C
Type Franck-Condon simulation
Further references Gaussian 16
T / K 298
Level of theory B3LYP/6-311+G(d,p)
Convolution FWHM / meV 12
Comments Origin transition shifted to match expt spectrum
Date & facility 2019, SLS/VUV
Date entered 2022-12-09
XW, AB

FC simulation for pseudo-A″ state of equatorial conformer (e-C6H11F+(C1, pseudo-A″))

Citation 10.1039/C9CP05617C
Type Franck-Condon simulation
Further references Gaussian 16
T / K 298
Level of theory B3LYP/6-311+G(d,p)
Convolution FWHM / meV 12
Comments Origin transition shifted to match expt spectrum
Date & facility 2019, SLS/VUV
Date entered 2022-12-09
XW, AB