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Dichloromethyl radical

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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 ± 0.11D-EABorn, Ingemann, et al., 2000D-EA from this reference yields BDE = 96.0±3.2 kcal/mol; B
1.472 ± 0.043IMRBBorn, Ingemann, et al., 2000B
1.30 ± 0.20LPESVogelhuber, Wren, et al., 2011very poor Franck-Condon overlap; "estimate; B
1.57 ± 0.14D-EABohme, Lee-Ruff, et al., 1972Comparable to DMSO; value altered from reference due to change in acidity scale; B

Ionization energy determinations

IE (eV) Method Reference Comment
8.32 ± 0.01PEAndrews, Dyke, et al., 1984LBLHLM
8.45EILossing, 1972LLK
9.30EILossing, Kebarle, et al., 1959RDSH
9.54 ± 0.10EIReed and Snedden, 1956RDSH
8.54 ± 0.01PEAndrews, Dyke, et al., 1984Vertical value; LBLHLM

Vibrational and/or electronic energy levels

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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 by: Marilyn E. Jacox

State:   3d


 Energy 
 (cm-1
 Med.   Transition   «lambda»min 
 (nm) 
 «lambda»max 
 (nm) 
 References

To = 54024 ± 10 gas 3d-X 179 185 Long and Hudgens, 1987


Vib. 
sym. 
 No.   Approximate 
 type of mode 
 cm-1   Med.   Method   References

a1 2 CCl2 s-stretch 845 ± 10 gas MPI Long and Hudgens, 1987

State:   X


Vib. 
sym. 
 No.   Approximate 
 type of mode 
 cm-1   Med.   Method   References

a' 4 Deformation 190 ± 50 gas PE Vogelhuber, Wren, et al., 2011
a 5 HCCl deform. 1226 m Ar IR Carver and Andrews, 1969
Fridgen, Zhang, et al., 2000
5 HCCl deform. 1222 Kr IR Fridgen, Zhang, et al., 2000
6 CCl2 a-stretch 902 vs Ar IR Carver and Andrews, 1969
Fridgen, Zhang, et al., 2000
6 CCl2 a-stretch 896 Kr IR Fridgen, Zhang, et al., 2000

Additional references: Jacox, 1994, page 177; Jacox, 2003, page 199; Rogers, Abramowitz, et al., 1970

Notes

mMedium
vsVery strong
oEnergy separation between the v = 0 levels of the excited and electronic ground states.

References

Go To: Top, Gas phase ion energetics data, Vibrational and/or electronic energy levels, NIST Free Links, 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]

Long and Hudgens, 1987
Long, G.R.; Hudgens, J.W., Resonance enhanced multiphoton ionization spectroscopy of dichloromethyl and dichloromethyl-d radicals, J. Phys. Chem., 1987, 91, 23, 5870, https://doi.org/10.1021/j100307a011 . [all data]

Carver and Andrews, 1969
Carver, T.G.; Andrews, L., Matrix Infrared Spectrum and Bonding in the Dichloromethyl Radical, J. Chem. Phys., 1969, 50, 10, 4235, https://doi.org/10.1063/1.1670888 . [all data]

Fridgen, Zhang, et al., 2000
Fridgen, T.D.; Zhang, X.K.; Parnis, J.M.; March, R.E., Isomerization and Fragmentation Products of CH, J. Phys. Chem. A, 2000, 104, 16, 3487, https://doi.org/10.1021/jp993162u . [all data]

Jacox, 1994
Jacox, M.E., Vibrational and electronic energy levels of polyatomic transient molecules, American Chemical Society, Washington, DC, 1994, 464. [all data]

Jacox, 2003
Jacox, M.E., Vibrational and electronic energy levels of polyatomic transient molecules: supplement B, J. Phys. Chem. Ref. Data, 2003, 32, 1, 1-441, https://doi.org/10.1063/1.1497629 . [all data]

Rogers, Abramowitz, et al., 1970
Rogers, E.E.; Abramowitz, S.; Jacox, M.E.; Milligan, D.E., Matrix-Isolation Studies of the Infrared Spectra of the Free Radicals CCl3 and CBr3, J. Chem. Phys., 1970, 52, 5, 2198, https://doi.org/10.1063/1.1673285 . [all data]


Notes

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