Thiophene, 2-nitro-
- Formula: C4H3NO2S
- Molecular weight: 129.137
- IUPAC Standard InChI: InChI=1S/C4H3NO2S/c6-5(7)4-2-1-3-8-4/h1-3H
- IUPAC Standard InChIKey: JIZRGGUCOQKGQD-UHFFFAOYSA-N
- CAS Registry Number: 609-40-5
- Chemical structure:
This structure is also available as a 2d Mol file - Other names: 2-Nitrothiophene; 2-Nitrothiofene
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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 compiled as indicated in comments:
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
Ionization energy determinations
| IE (eV) | Method | Reference | Comment |
|---|---|---|---|
| 9.57 | PE | Bajic, Humski, et al., 1985 | LBLHLM |
| 9.77 ± 0.05 | EI | Linda, Marino, et al., 1971 | LLK |
| 9.77 | EI | Pignataro, Linda, et al., 1969 | RDSH |
| 9.71 | PE | Bajic, Humski, et al., 1985 | Vertical value; LBLHLM |
| 9.73 ± 0.05 | PE | Fringuelli, Marino, et al., 1976 | Vertical value; LLK |
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.
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]
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]
Pignataro, Linda, et al., 1969
Pignataro, S.; Linda, P.; Marino, G.,
The ionization potential of 2-substituted thiophenes,
Ric. Sci., 1969, 39, 668. [all data]
Fringuelli, Marino, et al., 1976
Fringuelli, F.; Marino, G.; Taticchi, A.; Distefano, G.; Colonna, F.P.; Pignataro, S.,
Photoelectron spectra of the α-substituted derivatives of furan, thiophen, selenophen, and tellurophen. A comparative study of the molecular orbital energies,
J. Chem. Soc. Perkin Trans. 2, 1976, 276. [all data]
Notes
Go To: Top, Gas phase ion energetics data, References
- Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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