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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
LBLHLM - Sharon G. Lias, John E. Bartmess, Joel F. Liebman, John L. Holmes, Rhoda D. Levin, and W. Gary Mallard
LLK - Sharon G. Lias, Rhoda D. Levin, and Sherif A. Kafafi
RDSH - Henry M. Rosenstock, Keith Draxl, Bruce W. Steiner, and John T. Herron
LL - Sharon G. Lias and Joel F. Liebman

View reactions leading to C4H4S+ (ion structure unspecified)

Quantity Value Units Method Reference Comment
IE (evaluated)8.86 ± 0.02eVN/AN/AL
Quantity Value Units Method Reference Comment
Proton affinity (review)815.0kJ/molN/AHunter and Lias, 1998HL
Quantity Value Units Method Reference Comment
Gas basicity784.3kJ/molN/AHunter and Lias, 1998HL

Ionization energy determinations

IE (eV) Method Reference Comment
8.85PEKlasinc, Sabljic, et al., 1982LBLHLM
8.85PEGalasso, Klasinc, et al., 1981LLK
9.0 ± 0.1CEMSTedder and Vidaud, 1980LLK
8.87 ± 0.01PEButler and Baer, 1980LLK
~8.8EIVan Veen, 1976LLK
8.80 ± 0.05EIThorstad and Undheim, 1974LLK
8.90PEClark, Gleiter, et al., 1973LLK
9.05CTSAloisi and Pignataro, 1973LLK
8.874 ± 0.005SDiLonardo, Galloni, et al., 1972LLK
9.12 ± 0.05EILinda, Marino, et al., 1971LLK
8.87 ± 0.01PEDerrick, Asbrink, et al., 1971LLK
8.86 ± 0.01PIPotapov and Bazhenov, 1970RDSH
8.80 ± 0.05PEBaker, Betteridge, et al., 1970RDSH
8.87 ± 0.05PEEland, 1969RDSH
8.860 ± 0.005PIWatanabe, Nakayama, et al., 1962RDSH
8.95 ± 0.02SPrice and Walsh, 1941RDSH
8.85PEBajic, Humski, et al., 1985Vertical value; LBLHLM
8.90PEBock and Roth, 1983Vertical value; LBLHLM
8.90PEMellink and Janssen, 1978Vertical value; LLK
8.85PEBozic, Humski, et al., 1977Vertical value; LLK
8.87PESchafer, Schweig, et al., 1973Vertical value; LLK

Appearance energy determinations

Ion AE (eV) Other Products MethodReferenceComment
CHS+13.0 ± 0.2C3H3CEMSTedder and Vidaud, 1980LLK
CHS+13.19 ± 0.04C3H3PEButler and Baer, 1980LLK
CHS+13.0 ± 0.2?EIKhvostenko, 1962RDSH
C2H2S+12.5 ± 0.2C2H2CEMSTedder and Vidaud, 1980LLK
C2H2S+12.1 ± 0.1C2H2PEButler and Baer, 1980LLK
C2H2S+10.8 ± 0.2?EIKhvostenko, 1962RDSH
C3HS+12.95 ± 0.05CH3PEButler and Baer, 1980LLK
C3H3+13.0 ± 0.2CHSCEMSTedder and Vidaud, 1980LLK
C3H3+13.06 ± 0.05CHSPEButler and Baer, 1980LLK
C3H3+12.8 ± 0.2?EIKhvostenko, 1962RDSH
C4H3S+12.93 ± 0.07HPEButler and Baer, 1980LLK
S+20.0 ± 0.5?EIStepanov, Perov, et al., 1988LL

De-protonation reactions

C4H3S- + Hydrogen cation = Thiophene

By formula: C4H3S- + H+ = C4H4S

Quantity Value Units Method Reference Comment
Δr1595. ± 13.kJ/molG+TSDePuy, Kass, et al., 1988gas phase; Between MeOH, EtOH. D exchange implies anion at C-2.; B
Quantity Value Units Method Reference Comment
Δr1561. ± 13.kJ/molIMRBDePuy, Kass, et al., 1988gas phase; Between MeOH, EtOH. D exchange implies anion at C-2.; B


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, . [all data]

Klasinc, Sabljic, et al., 1982
Klasinc, L.; Sabljic, A.; Kluge, G.; Rieger, J.; Scholz, M., Chemistry of excited states. Part 13. Assignment of lowest .PI.-ionizations in photoelectron spectra of thiophen, furan, and pyrrole, J. Chem. Soc. Perkin Trans. 2, 1982, 539. [all data]

Galasso, Klasinc, et al., 1981
Galasso, V.; Klasinc, L.; Sabluic, A.; Trinajstic, N.; Pappalardo, G.C.; Steglich, W., Conformation and photoelectron spectra of 2-(2-Furyl)pyrrole and 2-(2-tThienyl)pyrrole, J. Chem. Soc. Perkin Trans. 2, 1981, 127. [all data]

Tedder and Vidaud, 1980
Tedder, J.M.; Vidaud, P.H., Charge exchange mass spectra of thiophene, pyrrole and furan, J. Chem. Soc. Faraday Trans. 2, 1980, 76, 1516. [all data]

Butler and Baer, 1980
Butler, J.J.; Baer, T., Thermochemistry and dissociation dynamics of state-selected C4H4X ions. 1. Thiophene, J. Am. Chem. Soc., 1980, 102, 6764. [all data]

Van Veen, 1976
Van Veen, E.H., Triplet π-π* transitions in thiophene, furan and pyrrole by low-energy electron-impact spectroscopy, Chem. Phys. Lett., 1976, 41, 535. [all data]

Thorstad and Undheim, 1974
Thorstad, O.; Undheim, K., Mass spectrometry of onium compounds. XXIV. Ionisation potential in structure analysis of pyridodiazo-oxides, Chem. Scr., 1974, 6, 222. [all data]

Clark, Gleiter, et al., 1973
Clark, P.A.; Gleiter, R.; Heilbronner, E., Photoelectron spectra of planar sulfur J. Heterocycl. Chem., Tetrahedron, 1973, 29, 3085. [all data]

Aloisi and Pignataro, 1973
Aloisi, G.G.; Pignataro, S., Molecular complexes of substituted thiophens with σ and π acceptors, J. Chem. Soc. Faraday Trans. 1, 1973, 69, 534. [all data]

DiLonardo, Galloni, et al., 1972
DiLonardo, G.; Galloni, G.; Trombetti, A.; Zauli, C., Electronic spectrum of thiophen and some deuterated thiophens, J. Chem. Soc. Faraday Trans., 1972, 68, 2009. [all data]

Linda, Marino, et al., 1971
Linda, P.; Marino, G.; Pignataro, S., A comparison of sensitivities to substituent effects of five- membered heteroaromatic rings in gas phase ionization, J. Chem. Soc. B, 1971, 1585. [all data]

Derrick, Asbrink, et al., 1971
Derrick, P.J.; Asbrink, L.; Edqvist, O.; Lindholm, E., Photoelectron-spectroscopical study of the vibrations of furan, thiophene, pyrrole and cyclopentadiene, Spectrochim. Acta, 1971, 27A, 2525. [all data]

Potapov and Bazhenov, 1970
Potapov, V.K.; Bazhenov, B.A., The photionization of pyrrole, furan, and thiophene, High Energy Chem., 1970, 505, In original 553. [all data]

Baker, Betteridge, et al., 1970
Baker, A.D.; Betteridge, D.; Kemp, N.R.; Kirby, R.E., Application of photoelectron spectrometry to pesticide analysis. Photoelectron spectra of fivemembered heterocycles and related molecules, Anal. Chem., 1970, 42, 1064. [all data]

Eland, 1969
Eland, J.H.D., Photoelectron spectra of conjugated hydrocarbons and heteromolecules, Intern. J. Mass Spectrom. Ion Phys., 1969, 2, 471. [all data]

Watanabe, Nakayama, et al., 1962
Watanabe, K.; Nakayama, T.; Mottl, J., Ionization potentials of some molecules, J. Quant. Spectry. Radiative Transfer, 1962, 2, 369. [all data]

Price and Walsh, 1941
Price, W.C.; Walsh, A.D., The absorption spectra of the cyclic dienes in the vacuum ultra-violet, Proc. Roy. Soc. (London), 1941, A179, 201. [all data]

Bajic, Humski, et al., 1985
Bajic, M.; Humski, K.; Klasinc, L.; Ruscic, B., Substitution effects on electronic structure of thiophene, Z. Naturforsch. B:, 1985, 40, 1214. [all data]

Bock and Roth, 1983
Bock, H.; Roth, B., Radical ions. 49. Redox reactions of some thiophene derivatives, Phosphorus Sulfur, 1983, 14, 211. [all data]

Mellink and Janssen, 1978
Mellink, W.A.; Janssen, M.J., Photoelectron spectra of aromatic sulphides and sulphones, J. Chem. Res. Synop., 1978, 422. [all data]

Bozic, Humski, et al., 1977
Bozic, Z.; Humski, K.; Cvitas, T.; Klasinc, L., Photoelectron spectra of bromo- and iodo- thiophens, J. Chem. Soc. Perkin Trans. 2, 1977, 1413. [all data]

Schafer, Schweig, et al., 1973
Schafer, W.; Schweig, A.; Gronowitz, S.; Taticchi, A.; Fringuelli, F., Reversal in the sequence of two highest occupied molecular orbitals in the series thiophen, selenophen, and tellurophen, J. Chem. Soc. Chem. Commun., 1973, 541. [all data]

Khvostenko, 1962
Khvostenko, V.I., Ionisation of thiophen and some of its derivatives by electron impact, Zh. Fiz. Khim., 1962, 36, 384, In original 197. [all data]

Stepanov, Perov, et al., 1988
Stepanov, A.N.; Perov, A.A.; Kabanov, S.P.; Simonov, A.P., Formation of long-lived, highly excited atoms during dissociative excitation of CH3CN, CH3CH2OH, CH3COOH, HCOOH, and C4H4S molecules on electron impact, Russ. J. Phys. Chem., 1988, 22, 81. [all data]

DePuy, Kass, et al., 1988
DePuy, C.H.; Kass, S.R.; Bean, G.P., Formation and Reactions of Heteroaromatic Anions in the Gas Phase, J. Org. Chem., 1988, 53, 19, 4427, . [all data]


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