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Phenylthio radical


Gas phase ion energetics data

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Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

Data compiled as indicated in comments:
B - John E. Bartmess
RDSH - Henry M. Rosenstock, Keith Draxl, Bruce W. Steiner, and John T. Herron

View reactions leading to C6H5S+ (ion structure unspecified)

Electron affinity determinations

EA (eV) Method Reference Comment
2.34520 ± 0.00060N/AKim, Yacovitch, et al., 2011B
2.46 ± 0.10D-EATaft and Bordwell, 1988B
<2.470 ± 0.060PDRichardson, Stephenson, et al., 1975B

Ionization energy determinations

IE (eV) Method Reference Comment
8.6 ± 0.1EIPalmer and Lossing, 1962RDSH

Anion protonation reactions

thiophenoxide anion + Hydrogen cation = Benzenethiol

By formula: C6H5S- + H+ = C6H6S

Quantity Value Units Method Reference Comment
Deltar340.4 ± 2.1kcal/molG+TSTaft and Bordwell, 1988gas phase; B
Deltar>340.1 ± 1.8kcal/molD-EARichardson, Stephenson, et al., 1975gas phase; B
Quantity Value Units Method Reference Comment
Deltar333.4 ± 2.1kcal/molIMREGuillemin, Riague, et al., 2005gas phase; B
Deltar333.8 ± 2.0kcal/molIMRETaft and Bordwell, 1988gas phase; B
Deltar>333.5 ± 1.9kcal/molH-TSRichardson, Stephenson, et al., 1975gas phase; B

Vibrational and/or electronic energy levels

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Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

Data compiled by: Marilyn E. Jacox

State:   C


 Energy 
 (cm-1
 Med.   Transition   «lambda»min 
 (nm) 
 «lambda»max 
 (nm) 
 References

To = 32260 T gas Porter and Wright, 1955

State:   B


 Energy 
 (cm-1
 Med.   Transition   «lambda»min 
 (nm) 
 «lambda»max 
 (nm) 
 References

To = 19328 ± 4 gas B-X 490 600 Shibuya, Nemoto, et al., 1988


Vib. 
sym. 
 No.   Approximate 
 type of mode 
 cm-1   Med.   Method   References

Ring deform. 483 ± 5 gas LF Shibuya, Nemoto, et al., 1988
CS stretch 410 ± 5 gas LF Shibuya, Nemoto, et al., 1988
CH deform. 275 ± 5 gas LF Shibuya, Nemoto, et al., 1988

State:   X


Vib. 
sym. 
 No.   Approximate 
 type of mode 
 cm-1   Med.   Method   References

CH deform. 1165 ± 20 gas LF Shibuya, Nemoto, et al., 1988
Ring deform. 610 ± 20 gas LF Shibuya, Nemoto, et al., 1988
CS stretch 430 ± 20 gas LF Shibuya, Nemoto, et al., 1988

Additional references: Jacox, 1994, page 443

Notes

TTentative assignment or approximate value
oEnergy separation between the v = 0 levels of the excited and electronic ground states.

References

Go To: Top, Gas phase ion energetics data, Vibrational and/or electronic energy levels, Notes

Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

Kim, Yacovitch, et al., 2011
Kim, J.B.; Yacovitch, T.I.; Hock, C.; Neumark, D.M., Slow photoelectron velocity-map imaging spectroscopy of the phenoxide and thiophenoxide anions, Phys. Chem. Chem. Phys., 2011, 13, 38, 17378-17383, https://doi.org/10.1039/c1cp22211b . [all data]

Taft and Bordwell, 1988
Taft, R.W.; Bordwell, F.G., Structural and Solvent Effects Evaluated from Acidities Measured in Dimethyl Sulfoxide and in the Gas Phase, Acc. Chem. Res., 1988, 21, 12, 463, https://doi.org/10.1021/ar00156a005 . [all data]

Richardson, Stephenson, et al., 1975
Richardson, J.H.; Stephenson, L.M.; Brauman, J.I., Photodetachment of electrons from phenoxides and thiophenoxide, J. Am. Chem. Soc., 1975, 97, 2967. [all data]

Palmer and Lossing, 1962
Palmer, T.F.; Lossing, F.P., Free radicals by mass spectrometry. XXVIII. The HS, CH3S, and phenyl-S radicals: ionization potentials and heats of formation, J. Am. Chem. Soc., 1962, 84, 4661. [all data]

Guillemin, Riague, et al., 2005
Guillemin, J.C.; Riague, E.H.; Gal, J.F.; Maria, P.C.; Mo, O.; Yanez, M., Acidity trends in alpha,beta-unsaturated sulfur, selenium, and tellurium derivatives: Comparison with C-, Si-, Ge-, Sn-, N-, P-, As-, and Sb-containing analogues, Chem. Eur. J., 2005, 11, 7, 2145-2153, https://doi.org/10.1002/chem.200400989 . [all data]

Porter and Wright, 1955
Porter, G.; Wright, F.J., Primary photochemical processes in aromatic molecules. Part 3. Absorption spectra of benzyl, anilino, phenoxy and related free radicals, Trans. Faraday Soc., 1955, 51, 1469, https://doi.org/10.1039/tf9555101469 . [all data]

Shibuya, Nemoto, et al., 1988
Shibuya, K.; Nemoto, M.; Yanagibori, A.; Fukushima, M.; Obi, K., Spectroscopy and kinetics of thiophenoxy radicals in the gas phase, Chem. Phys., 1988, 121, 2, 237, https://doi.org/10.1016/0301-0104(88)90030-4 . [all data]

Jacox, 1994
Jacox, M.E., Vibrational and electronic energy levels of polyatomic transient molecules, American Chemical Society, Washington, DC, 1994, 464. [all data]


Notes

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