Dichloromethyl radical
- Formula: CHCl2
- Molecular weight: 83.925
- IUPAC Standard InChIKey: ZJULYDCRWUEPTK-UHFFFAOYSA-N
- CAS Registry Number: 3474-12-2
- Chemical structure:
This structure is also available as a 2d Mol file or as a computed 3d SD file
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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
B - John E. Bartmess
View reactions leading to CHCl2+ (ion structure unspecified)
Electron affinity determinations
EA (eV) | Method | Reference | Comment |
---|---|---|---|
1.52 ± 0.11 | D-EA | Born, Ingemann, et al., 2000 | D-EA from this reference yields BDE = 96.0±3.2 kcal/mol; B |
1.472 ± 0.043 | IMRB | Born, Ingemann, et al., 2000 | B |
1.30 ± 0.20 | LPES | Vogelhuber, Wren, et al., 2011 | very poor Franck-Condon overlap; "estimate; B |
1.57 ± 0.14 | D-EA | Bohme, Lee-Ruff, et al., 1972 | Comparable to DMSO; value altered from reference due to change in acidity scale; B |
Ionization energy determinations
IE (eV) | Method | Reference | Comment |
---|---|---|---|
8.32 ± 0.01 | PE | Andrews, Dyke, et al., 1984 | LBLHLM |
8.45 | EI | Lossing, 1972 | LLK |
9.30 | EI | Lossing, Kebarle, et al., 1959 | RDSH |
9.54 ± 0.10 | EI | Reed and Snedden, 1956 | RDSH |
8.54 ± 0.01 | PE | Andrews, Dyke, et al., 1984 | Vertical value; LBLHLM |
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.
Born, Ingemann, et al., 2000
Born, M.; Ingemann, S.; Nibbering, N.M.M.,
Thermochemical properties of halogen-substituted methanes, methyl radicals, and carbenes in the gas phase,
Int. J. Mass Spectrom., 2000, 194, 2-3, 103-113, https://doi.org/10.1016/S1387-3806(99)00125-6
. [all data]
Vogelhuber, Wren, et al., 2011
Vogelhuber, K.M.; Wren, S.W.; McCoy, A.B.; Ervin, K.M.; Lineberger, W.C.,
Photoelectron spectra of dihalomethyl anions: Testing the limits of normal mode analysis,
J. Chem. Phys., 2011, 134, 18, 184306, https://doi.org/10.1063/1.3585606
. [all data]
Bohme, Lee-Ruff, et al., 1972
Bohme, D.K.; Lee-Ruff, E.; Young, L.B.,
Acidity order of selected bronsted acids in the gas phase at 300K,
J. Am. Chem. Soc., 1972, 94, 5153. [all data]
Andrews, Dyke, et al., 1984
Andrews, L.; Dyke, J.M.; Jonathan, N.; Keddar, N.; Morris, A.,
Photoelectron spectroscopic study of the ground states of CH2Cl+, CHCl2+, and CHFCl+,
J. Am. Chem. Soc., 1984, 106, 299. [all data]
Lossing, 1972
Lossing, F.P.,
Free radicals by mass spectrometry. XLIV. Ionization potentials bond dissociation energies for chloro-and fluoromethyl radicals,
Bull. Soc. Chim. Belg., 1972, 81, 125. [all data]
Lossing, Kebarle, et al., 1959
Lossing, F.P.; Kebarle, P.; DeSousa, J.B.,
Ionization potentials of alkyl and halogenated alkyl free radicals, 1959. [all data]
Reed and Snedden, 1956
Reed, R.I.; Snedden, W.,
Studies in electron impact methods. Part 6.-The formation of the methine and carbon ions,
J. Chem. Soc. Faraday Trans., 1956, 55, 876. [all data]
Notes
Go To: Top, Gas phase ion energetics data, References
- Symbols used in this document:
EA Electron affinity - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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