Bromochloroacetylene
- Formula: C2BrCl
- Molecular weight: 139.378
- IUPAC Standard InChI: InChI=1S/C2BrCl/c3-1-2-4
- IUPAC Standard InChIKey: MTFOKIURMVQHRC-UHFFFAOYSA-N
- CAS Registry Number: 25604-70-0
- Chemical structure:
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Gas phase ion energetics data
Go To: Top, Vibrational and/or electronic energy levels, 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:
LBLHLM - Sharon G. Lias, John E. Bartmess, Joel F. Liebman, John L. Holmes, Rhoda D. Levin, and W. Gary Mallard
RDSH - Henry M. Rosenstock, Keith Draxl, Bruce W. Steiner, and John T. Herron
Ionization energy determinations
| IE (eV) | Method | Reference | Comment |
|---|---|---|---|
| 9.85 ± 0.02 | EI | Klapstein, Maier, et al., 1984 | LBLHLM |
| 10.0 ± 0.1 | EI | Kloster-Jensen, Pascual, et al., 1970 | RDSH |
| 12.73 | PE | Heilbronner, Hornung, et al., 1970 | Vertical value; RDSH |
| 12.54 | PE | Heilbronner, Hornung, et al., 1970 | Vertical value; RDSH |
| 9.98 | PE | Heilbronner, Hornung, et al., 1970 | Vertical value; RDSH |
Appearance energy determinations
| Ion | AE (eV) | Other Products | Method | Reference | Comment |
|---|---|---|---|---|---|
| CBr+ | 16.0 ± 0.1 | CCl | EI | Kloster-Jensen, Pascual, et al., 1970 | RDSH |
| CCl+ | 16.4 ± 0.1 | CBr | EI | Kloster-Jensen, Pascual, et al., 1970 | RDSH |
Vibrational and/or electronic energy levels
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: Takehiko Shimanouchi
Symmetry: Cxν Symmetry Number σ = 1
| Sym. | No | Approximate | Selected Freq. | Infrared | Raman | Comments | ||||
|---|---|---|---|---|---|---|---|---|---|---|
| Species | type of mode | Value | Rating | Value | Phase | Value | Phase | |||
| σ+ | 1 | CC str | 2223 | C | 2223 VS | gas | 2205 M p | solid solid | ||
| σ+ | 2 | CCl str | 923 | C | 923 VS | gas | 917 VS | solid solid | ||
| σ+ | 3 | CBr str | 389 | C | 389 VW | gas | 388 S p | solid solid | ||
| π | 4 | CCCl deform | 326 | D | 326 VS dp | solid solid | ||||
| π | 5 | CCBr deform | 152 | C | 152 S | gas | 165 M | solid solid | ||
Source: Shimanouchi, 1972
Notes
| VS | Very strong |
| S | Strong |
| M | Medium |
| VW | Very weak |
| p | Polarized |
| dp | Depolarized |
| C | 3~6 cm-1 uncertainty |
| D | 6~15 cm-1 uncertainty |
References
Go To: Top, Gas phase ion energetics data, Vibrational and/or electronic energy levels, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Klapstein, Maier, et al., 1984
Klapstein, D.; Maier, J.P.; Ochsner, M.; Zambach, W.,
Emission and laser excitation spectra of the A2Π → X2Π transition of rotationally cooled bromochloroacetylene cation in the gas phase,
J. Electron Spectrosc. Relat. Phenom., 1984, 34, 161. [all data]
Kloster-Jensen, Pascual, et al., 1970
Kloster-Jensen, E.; Pascual, C.; Vogt, J.,
Mass spectrometric studies of mono- and di-haloacetylenes,,
Helv. Chim. Acta, 1970, 53, 2109. [all data]
Heilbronner, Hornung, et al., 1970
Heilbronner, E.; Hornung, V.; Kloster-Jensen, E.,
Die Photoelektron-Spektren der Dihalogen-acetylene,
Helv. Chim. Acta, 1970, 53, 331. [all data]
Shimanouchi, 1972
Shimanouchi, T.,
Tables of Molecular Vibrational Frequencies Consolidated Volume II,
J. Phys. Chem. Ref. Data, 1972, 6, 3, 993-1102. [all data]
Notes
Go To: Top, Gas phase ion energetics data, Vibrational and/or electronic energy levels, References
- Symbols used in this document:
AE Appearance energy - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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