Phenylacetylene

Aliases	ethynylbenzene phenylethyne ethynylbenzene
Mass / amu	102.13
Sum formula	C₈H₆
InChI	InChI=1S/C8H6/c1-2-8-6-4-3-5-7-8/h1,3-7H
CAS	536-74-3
PubChem	10821
Structure
AIE / eV	8.81
AIE comment	10.1021/jp5085982

ms-TPES 8-15 eV

Citation	10.1021/jp5085982
Type	Mass-selected threshold photoelectron spectrum
Further references	10.1063/1.3082016 10.1016/j.nima.2009.08.069
T / K	300
Source	effusive inlet
Resolution / meV	5
Flux normalization	no
Comments	mass resolution: 200, 120 V/cm extraction, effusive inlet system, 600 l/mm grating
Date & facility	2014, SLS
Date entered	2025-04-04

PH

ms-TPES high resolution 8.7-11.5 eV

Citation	10.1021/jp5085982
Type	Mass-selected threshold photoelectron spectrum
Further references	10.1063/1.3082016 10.1016/j.nima.2009.08.069
T / K	298
Source	effusive inlet
Resolution / meV	2
Flux normalization	no
Comments	mass resolution: 200, 120 V/cm extraction, effusive inlet system, 600 l/mm grating
Date & facility	2014, SLS
Date entered	2025-04-04

PH

FC Simulation X^{+ 2}B₁

Citation	10.1021/jp5085982
Type	Franck-Condon simulation
Further references	Gaussian 09 eZSpectrum
T / K	0
Level of theory	B3LYP/6-311+G(d,p)
Convolution FWHM / meV	19
0-0 transition / eV	8.81
Comments	The baseline shift in the TPES due to autoionization (above 8.84 eV) was taken into account using a sigmoid function.
Date & facility	2014, Merlin PSI
Date entered	2025-04-04

PH

FC Simulation B⁺ ²B₂

Citation	10.1021/jp5085982
Type	Franck-Condon simulation
Further references	Gaussian 09 eZSpectrum
T / K	0
Level of theory	TD-B3LYP/6-311+G(d,p)
Convolution FWHM / meV	19
0-0 transition / eV	10.33
Date & facility	2014, Merlin PSI
Date entered	2025-04-04

PH

FC Simulation C⁺ ²B₁

Citation	10.1021/jp5085982
Type	Franck-Condon simulation
Further references	Gaussian 09 eZSpectrum
T / K	0
Level of theory	TD-B3LYP/6-311+G(d,p)
Convolution FWHM / meV	19
0-0 transition / eV	11.02
Date & facility	2014, Merlin PSI
Date entered	2025-04-04

PH