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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:
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

Ionization energy determinations

IE (eV) Method Reference Comment
11.75 ± 0.02PIWang and Leroi, 1983LBLHLM
11.5PENovak, Cvitas, et al., 1981LLK
12.39 ± 0.20EIHobrock and Kiser, 1964RDSH
11.92PENovak, Cvitas, et al., 1981Vertical value; LLK
12.0PEDoucet, Sauvageau, et al., 1973Vertical value; LLK

Appearance energy determinations

Ion AE (eV) Other Products MethodReferenceComment
CCl+18.3 ± 0.2?EIHobrock and Kiser, 1964RDSH
CF+16.9 ± 0.2?EIHobrock and Kiser, 1964RDSH
CHCl+19.0 ± 0.2?EIHobrock and Kiser, 1964RDSH
CHFCl+12.69 ± 0.15ClEIHobrock and Kiser, 1964RDSH
Cl+23.0 ± 0.3?EIHobrock and Kiser, 1964RDSH

De-protonation reactions

CCl2F- + Hydrogen cation = Fluorodichloromethane

By formula: CCl2F- + H+ = CHCl2F

Quantity Value Units Method Reference Comment
Deltar359.37kcal/molAcidPoutsma, Paulino, et al., 1997gas phase; B
Deltar360.2 ± 2.1kcal/molG+TSPoutsma, Paulino, et al., 1997gas phase; B
Deltar<359.9 ± 4.7kcal/molD-EAIllenberger, Baumgartel, et al., 1979gas phase; From CF2Cl2; B
Quantity Value Units Method Reference Comment
Deltar351.62 ± 0.60kcal/molH-TSPoutsma, Paulino, et al., 1997gas phase; B
Deltar352.5 ± 2.0kcal/molIMRBPoutsma, Paulino, et al., 1997gas phase; 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.

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]

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]

Doucet, Sauvageau, et al., 1973
Doucet, J.; Sauvageau, P.; Sandorfy, C., Vacuum ultraviolet and photoelectron spectra of fluoro-chloro derivatives of methane, J. Chem. Phys., 1973, 58, 3708. [all data]

Poutsma, Paulino, et al., 1997
Poutsma, J.C.; Paulino, J.A.; Squires, R.R., Absolute Heats of Formation of CHCl, CHF, and CClF. A Gas-Phase Experimental and G2 Theoretical Study., J. Phys. Chem. A, 1997, 101, 29, 5327, https://doi.org/10.1021/jp970778f . [all data]

Illenberger, Baumgartel, et al., 1979
Illenberger, T.; Baumgartel, H.; Scheunemann, H., Negative Ion Formation in CF2Cl2, CF3Cl, and CFCl3 Following Low Energy (0-10eV) Impact with Near Monoenergetic Electrons, Chem. Phys., 1979, 37, 1, 21, https://doi.org/10.1016/0301-0104(79)80003-8 . [all data]


Go To: Top, Gas phase ion energetics data, References