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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:
HL - Edward P. Hunter and Sharon G. Lias
L - Sharon G. Lias

Data compiled as indicated in comments:
B - John E. Bartmess
LLK - Sharon G. Lias, Rhoda D. Levin, and Sherif A. Kafafi
RDSH - Henry M. Rosenstock, Keith Draxl, Bruce W. Steiner, and John T. Herron

View reactions leading to CH3Cl+ (ion structure unspecified)

Quantity Value Units Method Reference Comment
IE (evaluated)11.26 ± 0.03eVN/AN/AL
Quantity Value Units Method Reference Comment
Proton affinity (review)647.3kJ/molN/AHunter and Lias, 1998HL
Quantity Value Units Method Reference Comment
Gas basicity621.1kJ/molN/AHunter and Lias, 1998HL

Ionization energy determinations

IE (eV) Method Reference Comment
11.221SHochmann, Templet, et al., 1975LLK
11.28 ± 0.01PIWerner, Tsai, et al., 1974LLK
11.27EILossing, 1972LLK
11.29PERagle, Stenhouse, et al., 1970RDSH
11.26PEDewar and Worley, 1969RDSH
11.265 ± 0.003PINicholson, 1965RDSH
11.28PIDibeler and Walker, 1965RDSH
11.28 ± 0.01PIWatanabe, 1957RDSH
11.22 ± 0.01SPrice, 1936RDSH
11.29PEKimura, Katsumata, et al., 1981Vertical value; LLK
11.29PEUtsunomiya, Kobayashi, et al., 1980Vertical value; LLK
11.33PEUehara, Saito, et al., 1973Vertical value; LLK
11.30PEDixon, Murrell, et al., 1971Vertical value; LLK

Appearance energy determinations

Ion AE (eV) Other Products MethodReferenceComment
C+26.3 ± 0.1?EIReed and Snedden, 1956RDSH
CH+22.5 ± 0.06?EIReed and Snedden, 1956RDSH
CH2+14.6 ± 0.2HClEITsuda and Hamill, 1964RDSH
CH2Cl+12.96HEILossing, 1972LLK
CH2Cl+12.98 ± 0.07HEIMartin, Lampe, et al., 1966RDSH
CH3+13.87ClPIKrauss, Walker, et al., 1968RDSH
CH3+10.07Cl-PIDibeler and Walker, 1965RDSH
Cl+16.6 ± 0.05CH3EITsuda, Melton, et al., 1964RDSH

De-protonation reactions

CH2Cl- + Hydrogen cation = Chloromethane

By formula: CH2Cl- + H+ = CH3Cl

Quantity Value Units Method Reference Comment
Deltar1672. ± 10.kJ/molEndoHierl, Henchman, et al., 1992gas phase; HO- + ClCH3: 8.8±2.3 kcal/mol endo; B
Deltar1657. ± 13.kJ/molG+TSIngemann and Nibbering, 1985gas phase; B
Deltar1659. ± 19.kJ/molEIAERogers, Simpson, et al., 2010gas phase; B
Deltar1674. ± 8.4kJ/molIMRBPoutsma, Nash, et al., 1997gas phase; B
Deltar1670. ± 17.kJ/molG+TSHenchman, Hierl, et al., 1985gas phase; HO- + MeCl: 0.38±0.1 eV endo; B
Quantity Value Units Method Reference Comment
Deltar1628. ± 13.kJ/molIMREIngemann and Nibbering, 1985gas phase; B
Deltar1641. ± 17.kJ/molIMRBHenchman, Hierl, et al., 1985gas phase; HO- + MeCl: 0.38±0.1 eV endo; 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.

Hunter and Lias, 1998
Hunter, E.P.; Lias, S.G., Evaluated Gas Phase Basicities and Proton Affinities of Molecules: An Update, J. Phys. Chem. Ref. Data, 1998, 27, 3, 413-656, https://doi.org/10.1063/1.556018 . [all data]

Hochmann, Templet, et al., 1975
Hochmann, P.; Templet, P.H.; Wang, H.-t.; McGlynn, S.P., Molecular Rydberg transitions. I. Low-energy Rydberg transitions in methyl halides, J. Chem. Phys., 1975, 62, 2588. [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]

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]

Ragle, Stenhouse, et al., 1970
Ragle, J.L.; Stenhouse, I.A.; Frost, D.C.; McDowell, C.A., Valence-shell ionization potentials of halomethanes by photoelectron spectroscopy. I. CH3Cl, CH3Br, CH3I. Vibrational frequencies and vibronic interaction in CH3Br+ and CH3Cl+, J. Chem. Phys., 1970, 53, 178. [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]

Nicholson, 1965
Nicholson, A.J.C., Photoionization-efficiency curves. II. False and genuine structure, J. Chem. Phys., 1965, 43, 1171. [all data]

Dibeler and Walker, 1965
Dibeler, V.H.; Walker, J.A., Ion-pair process in CH3Cl by photoionization, J. Chem. Phys., 1965, 43, 1842. [all data]

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

Price, 1936
Price, W.C., The far ultraviolet absorption spectra and ionization potentials of the alkyl halides. Part I, J. Chem. Phys., 1936, 4, 539. [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]

Utsunomiya, Kobayashi, et al., 1980
Utsunomiya, C.; Kobayashi, T.; Nagakura, S., Photoelectron angular distribution measurements for some aliphatic alcohols, amines, halides, Bull. Chem. Soc. Jpn., 1980, 53, 1216. [all data]

Uehara, Saito, et al., 1973
Uehara, Y.; Saito, N.; Yonezawa, T., Ionization potentials of trifluoromethyl and methyl halides by photoelectron spectroscopy and calculations by extended Hucket and CNDO/2 methods, Chem. Lett., 1973, 495. [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]

Tsuda and Hamill, 1964
Tsuda, S.; Hamill, W.H., Structure in ionization efficiency curves near threshold from alkanes and alkyl halides, J. Chem. Phys., 1964, 41, 2713. [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]

Krauss, Walker, et al., 1968
Krauss, M.; Walker, J.A.; Dibeler, V.H., Mass spectrometric study of photoionization. X. Hydrogen chloride and methyl halides, J. Res. NBS, 1968, 72A, 281. [all data]

Tsuda, Melton, et al., 1964
Tsuda, S.; Melton, C.E.; Hamill, W.H., Ionization- efficiency curves for molecular and fragment ions from methane and the methyl halides, J. Chem. Phys., 1964, 41, 689. [all data]

Hierl, Henchman, et al., 1992
Hierl, P.M.; Henchman, M.J.; Paulson, J.F., Threshold Energies for the Reactions HO- + MeX - MeOH + X- measured by Tandem Mass Spectrometry: Acidities of MeCl and MeBr, Int. J. Mass Spectrom. Ion Proc., 1992, 117, 475, https://doi.org/10.1016/0168-1176(92)80109-E . [all data]

Ingemann and Nibbering, 1985
Ingemann, S.; Nibbering, N.M.M., Gas-phase acidity of CH3X [X = P(CH3)2, SCH3, F, Cl, Br, I] compounds, J. Chem. Soc. Perkin Trans. 2, 1985, 837. [all data]

Rogers, Simpson, et al., 2010
Rogers, N.J.; Simpson, M.J.; Tuckett, R.P.; Dunn, K.F.; Latimer, C.J., Vacuum-UV negative photoion spectroscopy of CH3F, CH3Cl and CH3Br, Phys. Chem. Chem. Phys., 2010, 12, 36, 10971-10980, https://doi.org/10.1039/c0cp00234h . [all data]

Poutsma, Nash, et al., 1997
Poutsma, J.C.; Nash, J.J.; Paulino, J.A.; Squires, R.R., Absolute Heats of Formation of Phenylcarbene and Vinylcarbene, J. Am. Chem. Soc., 1997, 119, 20, 4686, https://doi.org/10.1021/ja963918s . [all data]

Henchman, Hierl, et al., 1985
Henchman, M.; Hierl, P.M.; Paulson, J.F., Nucleophilic displacement vs. proton tranfer: The system OH-.(H2O)0,1,2 + CH3Cl in the relative energy range 0.03-5 eV, J. Am. Chem. Soc., 1985, 107, 2812. [all data]


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