Methane, bromotrichloro-

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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
11.05 ± 0.02PIWang and Leroi, 1983LBLHLM
10.6PENovak, Cvitas, et al., 1981LLK
10.91PENovak, Cvitas, et al., 1981Vertical value; LLK

Appearance energy determinations

Ion AE (eV) Other Products MethodReferenceComment
CCl3+10.9 ± 0.1BrEIFarmer, Henderson, et al., 1956RDSH

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: Takehiko Shimanouchi

Symmetry:   C     Symmetry Number σ = 3


 Sym.   No   Approximate   Selected Freq.  Infrared   Raman   Comments 
 Species   type of mode   Value   Rating   Value  Phase  Value  Phase

a1 1 CCl3 s-str 716  C 719 VS liq. 716.3 p liq.
a1 2 CBr str 422  C 420 W liq. 422.3 p liq.
a1 3 CCl3 s-deform 247  C 247.3 p liq.
e 4 CCl3 d-str 775  C 773 VS liq. 775.3 dp liq.
e 5 CBr bend 295  C 294 W liq. 295.0 dp liq.
e 6 CCl3 d-deform 193  C 193.3 dp liq.

Source: Shimanouchi, 1972

Notes

VSVery strong
WWeak
pPolarized
dpDepolarized
C3~6 cm-1 uncertainty

Gas Chromatography

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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: NIST Mass Spectrometry Data Center, William E. Wallace, director

Kovats' RI, non-polar column, isothermal

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Column type Active phase Temperature (C) I Reference Comment
PackedOV-1100.762.Castello and Gerbino, 1988He, Chromosorb W DMCS; Column length: 3. m
PackedOV-1125.772.Castello and Gerbino, 1988He, Chromosorb W DMCS; Column length: 3. m
PackedOV-175.754.Castello and Gerbino, 1988He, Chromosorb W DMCS; Column length: 3. m

Kovats' RI, polar column, isothermal

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Column type Active phase Temperature (C) I Reference Comment
PackedSP-1000100.1087.48Castello and Gerbino, 1988He, Chromosorb W DMCS; Column length: 3. m
PackedSP-1000125.1101.23Castello and Gerbino, 1988He, Chromosorb W DMCS; Column length: 3. m
PackedSP-100075.1075.59Castello and Gerbino, 1988He, Chromosorb W DMCS; Column length: 3. m

Normal alkane RI, non-polar column, custom temperature program

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Column type Active phase I Reference Comment
CapillaryMethyl Silicone750.Zenkevich, 2001Program: not specified
CapillaryMethyl Silicone757.Zenkevich, 2001Program: not specified

Normal alkane RI, polar column, custom temperature program

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Column type Active phase I Reference Comment
CapillaryCarbowax 20M1070.Ramsey and Flanagan, 1982Program: not specified

References

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Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

Wang and Leroi, 1983
Wang, F.C.-Y.; Leroi, G.E., Photoionization and fragmentation of halogenated methanes, Ann. Isr. Phys. Soc., 1983, 6, 210. [all data]

Novak, Cvitas, et al., 1981
Novak, I.; Cvitas, T.; Klasinc, L.; Gusten, H., Photoelectron spectra of some halogenomethanes, J. Chem. Soc. Faraday Trans. 2, 1981, 77, 2049. [all data]

Farmer, Henderson, et al., 1956
Farmer, J.B.; Henderson, I.H.S.; Lossing, F.P.; Marsden, D.G.H., Free radicals by mass spectrometry. IX. Ionization potentials of CF3 and CCl3 radicals and bond dissociation energies in some derivatives, J. Chem. Phys., 1956, 24, 348. [all data]

Shimanouchi, 1972
Shimanouchi, T., Tables of Molecular Vibrational Frequencies Consolidated Volume I, National Bureau of Standards, 1972, 1-160. [all data]

Castello and Gerbino, 1988
Castello, G.; Gerbino, T.C., Effect of Temperature on the Gas Chromatographic Separation of Halogenated Compounds on Polar and Non-Polar Stationary Phases, J. Chromatogr., 1988, 437, 33-45, https://doi.org/10.1016/S0021-9673(00)90369-8 . [all data]

Zenkevich, 2001
Zenkevich, I.G., Comparative Characterization of Conditions for Unambuguous Chromatographic Identification of Organic Compounds, Zh. Anal. Khim., 2001, 56, 9, 915-924. [all data]

Ramsey and Flanagan, 1982
Ramsey, J.D.; Flanagan, R.J., Detection and Identification of Volatile Organic Compounds in Blood by Headspace Gas Chromatography as an Aid to the Diagnosis of Solvent Abuse, J. Chromatogr., 1982, 240, 2, 423-444, https://doi.org/10.1016/S0021-9673(00)99622-5 . [all data]


Notes

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