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
ΔrH°340.4 ± 2.1kcal/molG+TSTaft and Bordwell, 1988gas phase; B
ΔrH°>340.1 ± 1.8kcal/molD-EARichardson, Stephenson, et al., 1975gas phase; B
Quantity Value Units Method Reference Comment
ΔrG°333.4 ± 2.1kcal/molIMREGuillemin, Riague, et al., 2005gas phase; B
ΔrG°333.8 ± 2.0kcal/molIMRETaft and Bordwell, 1988gas phase; B
ΔrG°>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   λmin 
 (nm) 		  λmax 
 (nm) 		  References
To = 32260 T gas Porter and Wright, 1955

State:   B
 Energy 
 (cm-1) 		  Med.   Transition   λmin 
 (nm) 		  λmax 
 (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, NIST Free Links, 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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