Ferrocene, 1,1'-dichloro-
- Formula: C10H8Cl2Fe
- Molecular weight: 254.922
- IUPAC Standard InChI: InChI=1S/2C5H4Cl.Fe/c2*6-5-3-1-2-4-5;/h2*1-4H;
- IUPAC Standard InChIKey: PTJIFWUGNVPVAF-UHFFFAOYSA-N
- CAS Registry Number: 1293-67-0
- Chemical structure:
This structure is also available as a 2d Mol file or as a computed 3d SD file
The 3d structure may be viewed using Java or Javascript. - Other names: 1,1'-Dichloroferrocene
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Gas phase ion energetics data
Go To: Top, Mass spectrum (electron ionization), References, Notes
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:
LL - Sharon G. Lias and Joel F. Liebman
LLK - Sharon G. Lias, Rhoda D. Levin, and Sherif A. Kafafi
Ionization energy determinations
| IE (eV) | Method | Reference | Comment |
|---|---|---|---|
| 6.97 ± 0.05 | PI | Barfuss, Emrich, et al., 1990 | LL |
| 7.1 ± 0.1 | EI | Barfuss, Emrich, et al., 1990 | LL |
| 7.03 | PE | Evans, Green, et al., 1972 | Vertical value; LLK |
Appearance energy determinations
| Ion | AE (eV) | Other Products | Method | Reference | Comment |
|---|---|---|---|---|---|
| C5H4+ | 19.1 ± 0.3 | ? | EI | Barfuss, Emrich, et al., 1990 | LL |
| C5H4ClFe+ | 15.4 ± 0.3 | ? | EI | Barfuss, Emrich, et al., 1990 | LL |
| C5H4ClFe+ | 13.7 ± 0.1 | ? | PI | Barfuss, Emrich, et al., 1990 | LL |
| C5H4Fe+ | 18.3 ± 0.3 | ? | EI | Barfuss, Emrich, et al., 1990 | LL |
| C8H6+ | 15.5 ± 0.3 | ? | EI | Barfuss, Emrich, et al., 1990 | LL |
| C8H6+ | 13.6 ± 0.1 | ? | PI | Barfuss, Emrich, et al., 1990 | LL |
| C10H8+ | 11.7 ± 0.2 | ? | EI | Barfuss, Emrich, et al., 1990 | LL |
| C10H8+ | ≤11.2 | ? | PI | Barfuss, Emrich, et al., 1990 | LL |
| C10H8Fe+ | 12.2 ± 0.3 | ? | EI | Barfuss, Emrich, et al., 1990 | LL |
| C10H8Fe+ | 12.7 ± 0.1 | ? | PI | Barfuss, Emrich, et al., 1990 | LL |
| Fe+ | 13.7 ± 0.1 | ? | PI | Barfuss, Emrich, et al., 1990 | LL |
| Fe+ | 15.4 ± 0.3 | ? | EI | Barfuss, Emrich, et al., 1990 | LL |
Mass spectrum (electron ionization)
Go To: Top, Gas phase ion energetics data, References, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Data compiled by: NIST Mass Spectrometry Data Center, William E. Wallace, director
Spectrum
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Additional Data
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| Owner | NIST Mass Spectrometry Data Center Collection (C) 2014 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved. |
|---|---|
| NIST MS number | 12392 |
References
Go To: Top, Gas phase ion energetics data, Mass spectrum (electron ionization), Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Barfuss, Emrich, et al., 1990
Barfuss, S.; Emrich, R.-H.; Hirschwald, W.; Dowben, P.A.; Boag, N.M.,
A mass spectrometric investigation of chloro-, bromo- and methyl-ferrocenes by electron and photon impact ionisation,
J. Org. Chem., 1990, 391, 209. [all data]
Evans, Green, et al., 1972
Evans, S.; Green, M.L.H.; Jewitt, B.; Orchard, A.F.; Pygall, C.F.,
Electronic structure of metal complexes containing π-cyclopentadienyl and related ligands,
J. Chem. Soc. Faraday Trans. 2, 1972, 68, 1847. [all data]
Notes
Go To: Top, Gas phase ion energetics data, Mass spectrum (electron ionization), References
- Symbols used in this document:
AE Appearance energy - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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