PSI VUV About Database

Fulvenone

Aliases 2,4-cyclopentadien-1-ylidenemethanone
carbonylcyclopentadiene
fulven-6-on
5-carbonyl-1,3-cyclopentadiene
2,4-cyclopentadien-1-ylidene methanone
methanone,2,4-cyclopentadien-1-ylidene-
Mass / amu 92.1
Sum formula C6H4O
InChI InChI=1S/C6H4O/c7-5-6-3-1-2-4-6/h1-4H
CAS 4727-22-4
PubChem 138330
Structure n/a
AIE / eV 8.25
VIE / eV 8.25
AIE comment 10.1002/cphc.202000477

ms-TPES 7.75-9.80 eV

Citation 10.1002/cphc.202000477
Type Mass-selected threshold photoelectron spectrum
Further references 10.1063/1.4984304
10.1016/j.nima.2009.08.069
Source 2-methoxyacetophenone pyrolysis
Resolution / meV 5
Flux normalization no
Comments 2-methoxyacetophenone pyrolysis to generate fulvenone in SiC reactor.
Date & facility 2019 & SLS/VUV
Date entered 2022-09-19
ZP

PIS 7.8-9.8 eV

Citation 10.1002/cphc.202000477
Type Photoionization spectrum
Further references 10.1063/1.4984304
10.1016/j.nima.2009.08.069
Source 2-methoxyacetophenone pyrolysis
Resolution / meV 5
Flux normalization no
Comments 2-methoxyacetophenone pyrolysis to generate fulvenone in SiC reactor.
Date & facility 2019 & SLS/VUV
Date entered 2022-09-19
ZP

Simulation X+ 2A2 state

Citation 10.1002/cphc.202000477
Type Franck-Condon simulation
Further references Molpro
eZSpectrum
T / K 500
Level of theory CCSD(T)/ANO0 and EOM-IP-CCSD/ANO0
Convolution FWHM / meV 25
0-0 transition / eV no
Date & facility 2019 & SLS/VUV
Date entered 2023-01-06
PH

Simulation A+ 2B1 state

Citation 10.1002/cphc.202000477
Type Franck-Condon simulation
Further references Molpro
eZSpectrum
T / K 500
Level of theory CCSD(T)/ANO0 and EOM-IP-CCSD/ANO0
Convolution FWHM / meV 25
0-0 transition / eV no
Date & facility 2019 & SLS/VUV
Date entered 2023-01-06
PH