PSI VUV About Database

Iodocyclohexane

Aliases cyclohexyl iodide
Mass / amu 210.06
Sum formula C6H11I
InChI InChI=1S/C6H11I/c7-6-4-2-1-3-5-6/h6H,1-5H2
CAS 626-62-0
PubChem 12289
Structure n/a
AIE / eV 8.98
AIE comment 10.1063/5.0018293

Valence TPES 8.91-15.18 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 2019-05, SLS/VUV
Date entered 2022-12-09
XW, AB

FC simulation for A′ state of axial conformer (a-C6H11I+(Cs, A′))

Citation 10.1063/5.0018293
Type Franck-Condon simulation
Further references Gaussian 16
T / K 298
Level of theory ωB97X-D/def2-TZVPP
Convolution FWHM / meV 20
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-C6H11I+(C1, pseudo-A″))

Citation 10.1063/5.0018293
Type Franck-Condon simulation
Further references Gaussian 16
T / K 298
Level of theory ωB97X-D/def2-TZVPP
Convolution FWHM / meV 20
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 equatorial conformer (e-C6H11I+(Cs, A′))

Citation 10.1063/5.0018293
Type Franck-Condon simulation
Further references Gaussian 16
T / K 298
Level of theory ωB97X-D/def2-TZVPP
Convolution FWHM / meV 20
Comments Origin transition shifted to match expt spectrum
Date & facility 2020, SLS/VUV
Date entered 2022-12-09
XW, AB