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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 evaluated as indicated in comments:
L - Sharon G. Lias

Data compiled as indicated in comments:
B - John E. Bartmess
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
LL - Sharon G. Lias and Joel F. Liebman

Quantity Value Units Method Reference Comment
IE (evaluated)11.37 ± 0.02eVN/AN/AL

Electron affinity determinations

EA (eV) Method Reference Comment
0.62 ± 0.16IMRBStaneke, Groothuis, et al., 1995EA > EA(CH2S-.), and Cl-A(CHCl2.) < Cl-A(CHCl3). May be ion-molecule complex.; B
1.756 ± 0.052SIGaines, Kay, et al., 1966The Magnetron method, lacking mass analysis, is not considered reliable.; B

Ionization energy determinations

IE (eV) Method Reference Comment
11.41 ± 0.02PIWang and Leroi, 1983LBLHLM
11.3PEVon Niessen, Asbrink, et al., 1982LBLHLM
11.48PEKimura, Katsumata, et al., 1981LLK
11.37 ± 0.02PIWerner, Tsai, et al., 1974LLK
11.40PEDewar and Worley, 1969RDSH
11.50CICermak, 1968RDSH
11.42 ± 0.03PIWatanabe, 1957RDSH
11.5PEVon Niessen, Asbrink, et al., 1982Vertical value; LBLHLM
11.48PEDixon, Murrell, et al., 1971Vertical value; LLK

Appearance energy determinations

Ion AE (eV) Other Products MethodReferenceComment
C+24.62?EIReed and Snedden, 1956RDSH
CCl+16.3 ± 0.2?EIHobrock and Kiser, 1964RDSH
CCl2+12.2?EIShapiro and Lossing, 1968RDSH
CCl3+11.70 ± 0.09HEIMartin, Lampe, et al., 1966RDSH
CH+16.8 ± 1.0Cl2+ClEIOgawa, Miyoshi, et al., 1982LBLHLM
CH+23.9 ± 0.3?EIHobrock and Kiser, 1964RDSH
CHCl+17.5 ± 0.2?EIHobrock and Kiser, 1964RDSH
CHCl2+11.52ClEIHolmes, Lossing, et al., 1988LL
CHCl2+11.49 ± 0.02ClPIWerner, Tsai, et al., 1974LLK
CHCl2+11.52ClEILossing, 1972LLK
CHCl2+11.64 ± 0.20ClEIHobrock and Kiser, 1964RDSH
CHCl2+11.7 ± 0.1ClEIHarrison and Shannon, 1962RDSH
CHCl2+12.43 ± 0.02ClEIReed and Snedden, 1956RDSH
Cl+22.0 ± 0.3?EIHobrock and Kiser, 1964RDSH
H+20.5 ± 1.74H+CCl3EIOgawa, Miyoshi, et al., 1982LBLHLM

De-protonation reactions

CCl3- + Hydrogen cation = Trichloromethane

By formula: CCl3- + H+ = CHCl3

Quantity Value Units Method Reference Comment
Deltar1507.6kJ/molAcidPaulino and Squires, 1991gas phase; B
Deltar1496. ± 8.8kJ/molG+TSPaulino and Squires, 1991gas phase; B
Deltar1494. ± 26.kJ/molG+TSBohme, Lee-Ruff, et al., 1972gas phase; > acetone, <= C5H6; value altered from reference due to change in acidity scale; B
Quantity Value Units Method Reference Comment
Deltar1464. ± 8.4kJ/molIMRBPaulino and Squires, 1991gas phase; B
Deltar1464. ± 13.kJ/molIMRBBorn, Ingemann, et al., 2000gas phase; B
Deltar1461. ± 25.kJ/molIMRBBohme, Lee-Ruff, et al., 1972gas phase; > acetone, <= C5H6; value altered from reference due to change in acidity scale; B


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.

Staneke, Groothuis, et al., 1995
Staneke, P.O.; Groothuis, G.; Ingemann, S.; Nibbering, N.M.M., Formation, stability and structure of radical anions of chloroform, tetrachloromethane and fluorotrichloromethane in the gas phase, Int. J. Mass Spectrom. Ion Proc., 1995, 142, 1-2, 83, https://doi.org/10.1016/0168-1176(94)04127-S . [all data]

Gaines, Kay, et al., 1966
Gaines, A.F.; Kay, J.; Page, F.M., Determination of Electron Affinities. Part 8. - CCl4, CHCl3, and CH2Cl2, Trans. Farad. Soc., 1966, 62, 874, https://doi.org/10.1039/tf9666200874 . [all data]

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]

Von Niessen, Asbrink, et al., 1982
Von Niessen, W.; Asbrink, L.; Bieri, G., 30.4 nm He(II) Photoelectron spectra of organic molecules. Part VI. Halogeno-compounds (C,H,X: X = Cl, Br, I), J. Electron Spectrosc. Relat. Phenom., 1982, 26, 173. [all data]

Kimura, Katsumata, et al., 1981
Kimura, K.; Katsumata, S.; Achiba, Y.; Yamazaki, T.; Iwata, S., Ionization energies, Ab initio assignments, and valence electronic structure for 200 molecules in Handbook of HeI Photoelectron Spectra of Fundamental Organic Compounds, Japan Scientific Soc. Press, Tokyo, 1981. [all data]

Werner, Tsai, et al., 1974
Werner, A.S.; Tsai, B.P.; Baer, T., Photoionization study of the ionization potentials fragmentation paths of the chlorinated methanes carbon tetrabromide, J. Chem. Phys., 1974, 60, 3650. [all data]

Dewar and Worley, 1969
Dewar, M.J.S.; Worley, S.D., Photoelectron spectra of molecules. I. Ionization potentials of some organic molecules and their interpretation, J. Chem. Phys., 1969, 50, 654. [all data]

Cermak, 1968
Cermak, V., Penning ionization electron spectroscopy. I. Determination of ionization potentials of polyatomic molecules, Collection Czech. Chem. Commun., 1968, 33, 2739. [all data]

Watanabe, 1957
Watanabe, K., Ionization potentials of some molecules, J. Chem. Phys., 1957, 26, 542. [all data]

Dixon, Murrell, et al., 1971
Dixon, R.N.; Murrell, J.N.; Narayan, B., The photoelectron spectra of the halomethanes, Mol. Phys., 1971, 20, 611. [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]

Hobrock and Kiser, 1964
Hobrock, D.L.; Kiser, R.W., Electron impact studies of some trihalomethanes: trichloromethane, dichlorofluoro-methane, chlorodifluoromethane, and trifluoromethane, J. Phys. Chem., 1964, 68, 575. [all data]

Shapiro and Lossing, 1968
Shapiro, J.S.; Lossing, F.P., Free radicals by mass spectrometry. XXXVII. The ionization potential and heat of formation of dichlorocarbene, J. Phys. Chem., 1968, 72, 1552. [all data]

Martin, Lampe, et al., 1966
Martin, R.H.; Lampe, F.W.; Taft, R.W., An electron-impact study of ionization and dissociation in methoxy- and halogen- substituted methanes, J. Am. Chem. Soc., 1966, 88, 1353. [all data]

Ogawa, Miyoshi, et al., 1982
Ogawa, T.; Miyoshi, F.; Higo, M., Translational energy distribution and relative emission cross section of excited hydrogen atom produced in electron-chloroform collisions, Bull. Chem. Soc. Jpn., 1982, 55, 1790. [all data]

Holmes, Lossing, et al., 1988
Holmes, J.L.; Lossing, F.P.; McFarlane, R.A., Stabilization energy and positional effects in halogen-substituted alkyl ions., Int. J. Mass Spectrom. Ion Phys., 1988, 86, 209. [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]

Harrison and Shannon, 1962
Harrison, A.G.; Shannon, T.W., An electron impact study of chloromethyl and dichloromethyl derivatives, Can. J. Chem., 1962, 40, 1730. [all data]

Paulino and Squires, 1991
Paulino, J.A.; Squires, R.R., Carbene Thermochemistry from Collision-Induced Dissociation Threshold Energy Measurements - The Heats of Formation of X1A1 CF2 and X1A1 CCl2, J. Am. Chem. Soc., 1991, 113, 15, 5573, https://doi.org/10.1021/ja00015a009 . [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]

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]


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