Vanillin

Aliases	4-hydroxy-3-methoxybenzaldehyde vanilla vanillaldehyde vanillic aldehyde lioxin 4-hydroxy-3-methoxybenzaldehyde p-hydroxy-m-methoxybenzaldehyde 2-methoxy-4-formylphenol 3-methoxy-4-hydroxybenzaldehyde 4-formyl-2-methoxyphenol 4-hydroxy-5-methoxybenzaldehyde 4-hydroxy-m-anisaldehyde m-methoxy-p-hydroxybenzaldehyde
Mass / amu	152.15
Sum formula	C₈H₈O₃
InChI	InChI=1S/C8H8O3/c1-11-8-4-6(5-9)2-3-7(8)10/h2-5,10H,1H3
CAS	121-33-5
PubChem	1183
Structure
AIE / eV	8.31
AIE comment	10.1021/acs.jpca.1c00876

Valence TPES 8.29-19 eV

Citation	10.1021/acs.jpca.1c00876
Type	Threshold photoelectron spectrum
Further references	10.1063/1.4984304 10.1016/j.nima.2009.08.069
T / K	298
Source	effusive
Resolution / meV	5
Flux normalization	no
Comments	600 lines/mm grating; 216 V/cm extraction field, sample was placed directly in the ionization chamber in a small beaker
Date & facility	2019-03, SLS/VUV
Date entered	2022-12-09

XW, AB

Ground-state FC simulation for conformer (I)

Citation	10.1021/acs.jpca.1c00876
Type	Franck-Condon simulation
Further references	Gaussian 16 A.03
T / K	298
Level of theory	B3LYP/6-311++G(d,p)
Convolution FWHM / meV	45
0-0 transition / eV	8.3
Date & facility	2019, SLS/VUV
Date entered	2022-12-09

XW, AB

Ground-state FC simulation for conformer (II)

Citation	10.1021/acs.jpca.1c00876
Type	Franck-Condon simulation
Further references	Gaussian 16 A.03
T / K	298
Level of theory	B3LYP/6-311++G(d,p)
Convolution FWHM / meV	45
0-0 transition / eV	8.25
Date & facility	2019, SLS/VUV
Date entered	2022-12-09

XW, AB

Valence m/z 152 ms-TPES 8.29-12.4 eV

Citation	10.1021/acs.jpca.1c00876
Type	Mass-selected threshold photoelectron spectrum
Further references	10.1063/1.4984304 10.1016/j.nima.2009.08.069
T / K	298
Source	effusive
Resolution / meV	5
Flux normalization	no
Comments	600 lines/mm grating; 216 V/cm extraction field, sample was placed directly in the ionization chamber in a small beaker
Date & facility	2019-03, SLS/VUV
Date entered	2023-03-23

XW, AB