Benzene, (methylthio)-

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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 evaluated as indicated in comments:
HL - Edward P. Hunter and Sharon G. Lias
L - Sharon G. Lias

Data compiled as indicated in comments:
B - John E. Bartmess
LLK - Sharon G. Lias, Rhoda D. Levin, and Sherif A. Kafafi
RDSH - Henry M. Rosenstock, Keith Draxl, Bruce W. Steiner, and John T. Herron

Quantity Value Units Method Reference Comment
IE (evaluated)7.94 ± 0.02eVN/AN/AL
Quantity Value Units Method Reference Comment
Proton affinity (review)872.6kJ/molN/AHunter and Lias, 1998HL
Quantity Value Units Method Reference Comment
Gas basicity843.7kJ/molN/AHunter and Lias, 1998HL

Ionization energy determinations

IE (eV) Method Reference Comment
7.93PEBehan, Johnstone, et al., 1976LLK
7.96 ± 0.01PITrofimov, Mel'der, et al., 1975LLK
8.08CTSAloisi, Santini, et al., 1974LLK
7.92 ± 0.02PIPotapov, Kardash, et al., 1972LLK
7.9 ± 0.15CTSVoigt and Reid, 1964RDSH
8.9EIGowenlock, Kay, et al., 1963RDSH
8.07PETraven', Redchenko, et al., 1981Vertical value; LLK
8.04PEKobayashi, 1978Vertical value; LLK
8.02PESchweig and Thon, 1976Vertical value; LLK
8.60PEDewar, Ernstbrunner, et al., 1974Vertical value; LLK
8.07PEDewar, Ernstbrunner, et al., 1974Vertical value; LLK
8.07PEBock and Wagner, 1972Vertical value; LLK

Appearance energy determinations

Ion AE (eV) Other Products MethodReferenceComment
CHS+14.5?EIGowenlock, Kay, et al., 1963RDSH
C6H+14.4?EIGowenlock, Kay, et al., 1963RDSH
C6H5S+12.1 ± 0.1?EIPalmer and Lossing, 1962RDSH
C6H6+12.0?EIGowenlock, Kay, et al., 1963RDSH

De-protonation reactions

C7H7S- + Hydrogen cation = Benzene, (methylthio)-

By formula: C7H7S- + H+ = C7H8S

Quantity Value Units Method Reference Comment
Deltar1616. ± 21.kJ/molG+TSIngemann and Nibbering, 1985gas phase; value altered from reference due to change in acidity scale; B
Quantity Value Units Method Reference Comment
Deltar1586. ± 21.kJ/molIMRBIngemann and Nibbering, 1985gas phase; value altered from reference due to change in acidity scale; B

C7H7S- + Hydrogen cation = Benzene, (methylthio)-

By formula: C7H7S- + H+ = C7H8S

Quantity Value Units Method Reference Comment
Deltar1596. ± 8.8kJ/molG+TSIngemann and Nibbering, 1985gas phase; value altered from reference due to change in acidity scale; B
Quantity Value Units Method Reference Comment
Deltar1566. ± 8.4kJ/molIMREIngemann and Nibbering, 1985gas phase; value altered from reference due to change in acidity scale; B

References

Go To: Top, Gas phase ion energetics data, Notes

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

Hunter and Lias, 1998
Hunter, E.P.; Lias, S.G., Evaluated Gas Phase Basicities and Proton Affinities of Molecules: An Update, J. Phys. Chem. Ref. Data, 1998, 27, 3, 413-656, https://doi.org/10.1063/1.556018 . [all data]

Behan, Johnstone, et al., 1976
Behan, J.M.; Johnstone, R.A.W.; Bentley, T.W., An evaluation of empirical methods for calculating the ionization potentials of substituted benzenes, Org. Mass Spectrom., 1976, 11, 207. [all data]

Trofimov, Mel'der, et al., 1975
Trofimov, B.A.; Mel'der, U.K.; Pikver, R.I.; Vyalykh, E.P., Ionization potentials of unsaturated and sulfides the participation of neighboring multiple bonds of heteroatoms in the stabilization of the radical cation, Teor. Eksp. Khim., 1975, 11, 129. [all data]

Aloisi, Santini, et al., 1974
Aloisi, G.G.; Santini, S.; Sorriso, S., Molecular complexes of substituted diphenyl sulphides with «pi» acceptors. Charge transfer spectra and ionization potentials of the donors, J. Chem. Soc. Faraday Trans. 1, 1974, 70, 1908. [all data]

Potapov, Kardash, et al., 1972
Potapov, V.K.; Kardash, I.E.; Sorokin, V.V.; Sokolov, S.A.; Evlasheva, T.I., Photoionization of heteroaromatic compounds, Khim. Vys. Energ., 1972, 6, 392. [all data]

Voigt and Reid, 1964
Voigt, E.M.; Reid, C., Ionization potentials of substituted benzenes and their charge-transfer spectra with tetracyanoethylene, J. Am. Chem. Soc., 1964, 86, 3930. [all data]

Gowenlock, Kay, et al., 1963
Gowenlock, B.G.; Kay, J.; Majer, J.R., Electron impact studies of some sulphides and disulphides, J. Chem. Soc. Faraday Trans., 1963, 59, 2463. [all data]

Traven', Redchenko, et al., 1981
Traven', V.F.; Redchenko, V.V.; Eismont, M.Y.; Stepanov, B.I., Photoelectron spectra and electronic and steric structures of silicon and sulfur-containing analogs of 9,10-dihydroanthracene, J. Gen. Chem. USSR, 1981, 51, 1099, In original 1297. [all data]

Kobayashi, 1978
Kobayashi, T., A simple general tendency in photoelectron angular distributions of some monosubstituted benzenes, Phys. Lett., 1978, 69, 105. [all data]

Schweig and Thon, 1976
Schweig, A.; Thon, N., Measurement of relative conformational stabilities by variable temperature photoelectron spectroscopy. A study of rotational isomerism in thioanisole, Chem. Phys. Lett., 1976, 38, 482. [all data]

Dewar, Ernstbrunner, et al., 1974
Dewar, P.S.; Ernstbrunner, E.; Gilmore, J.R.; Godfrey, M.; Mellor, J.M., Conformational analysis of alkyl aryl ethers and alkyl aryl sulphides by photoelectron spectroscopy, Tetrahedron, 1974, 30, 2455. [all data]

Bock and Wagner, 1972
Bock, H.; Wagner, G., Electron lone pairs in organic sulfides and disulfides, Angew. Chem. Int. Ed. Engl., 1972, 11, 119. [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]

Ingemann and Nibbering, 1985
Ingemann, S.; Nibbering, N.M.M., Gas phase chemistry of alpha-thio carbanions, Can. J. Chem., 1985, 62, 2273. [all data]


Notes

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