PSI VUV About Database

Chlorocyclohexane

Aliases cyclohexyl chloride
Mass / amu 118.61
Sum formula C6H11Cl
InChI InChI=1S/C6H11Cl/c7-6-4-2-1-3-5-6/h6H,1-5H2
CAS 542-18-7
PubChem 10952
Structure n/a
AIE / eV 10.06
AIE comment 10.1063/5.0018293

Valence TPES 9.95-13.90 eV

Citation 10.1063/5.0018293
Type Threshold photoelectron spectrum
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 2020-01, SLS/VUV
Date entered 2022-12-09
XW, AB

FC simulation for pseudo-A″ state of axial conformer (a-C6H11Cl+(C1, pseudo-A″))

Citation 10.1063/5.0018293
Type Franck-Condon simulation
Further references Gaussian 16
T / K 298
Level of theory B3LYP/6-311++G(d,p)
Convolution FWHM / meV 15
Comments Origin transition shifted to match expt spectrum
Date & facility 2020, SLS/VUV
Date entered 2022-12-09
XW, AB

FC simulation for A′ state of axial conformer (a-C6H11Cl+(CS, A′))

Citation 10.1063/5.0018293
Type Franck-Condon simulation
Further references Gaussian 16
T / K 298
Level of theory B3LYP/6-311++G(d,p)
Convolution FWHM / meV 15
Comments Origin transition shifted to match expt spectrum
Date & facility 2020, SLS/VUV
Date entered 2022-12-09
XW, AB

FC simulation for pseudo-A″ state of equatorial conformer (e-C6H11Cl+(C1, pseudo-A″))

Citation 10.1063/5.0018293
Type Franck-Condon simulation
Further references Gaussian 16
T / K 298
Level of theory B3LYP/6-311++G(d,p)
Convolution FWHM / meV 15
Comments Origin transition shifted to match expt spectrum
Date & facility 2020, SLS/VUV
Date entered 2022-12-09
XW, AB