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Methyl fluoride

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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
LBLHLM - Sharon G. Lias, John E. Bartmess, Joel F. Liebman, John L. Holmes, Rhoda D. Levin, and W. Gary Mallard

View reactions leading to CH3F+ (ion structure unspecified)

Quantity Value Units Method Reference Comment
IE (evaluated)12.50 ± 0.04eVN/AN/AL
Quantity Value Units Method Reference Comment
Proton affinity (review)598.9kJ/molN/AHunter and Lias, 1998HL
Quantity Value Units Method Reference Comment
Gas basicity571.5kJ/molN/AHunter and Lias, 1998HL

Ionization energy determinations

IE (eV) Method Reference Comment
12.45PEKimura, Katsumata, et al., 1981LLK
12.54PEBieri, Asbrink, et al., 1981LLK
12.54PEBrundle, Robin, et al., 1970RDSH
12.50PIKrauss, Walker, et al., 1968RDSH
13.04PEKimura, Katsumata, et al., 1981Vertical value; LLK
13.05PEUehara, Saito, et al., 1973Vertical value; LLK
13.05EIHarshbarger, Robin, et al., 1973Vertical value; LLK

Appearance energy determinations

Ion AE (eV) Other Products MethodReferenceComment
CH2F+13.6 ± 0.2HEIHolmes, Lossing, et al., 1983LBLHLM
CH2F+13.37HPIKrauss, Walker, et al., 1968RDSH
CH2F+13.25 ± 0.06HEIMartin, Lampe, et al., 1966RDSH
CH3+12.56F-PIKrauss, Walker, et al., 1968RDSH
CH3+16.25FPIKrauss, Walker, et al., 1968RDSH

De-protonation reactions

CH2F- + Hydrogen cation = Methyl fluoride

By formula: CH2F- + H+ = CH3F

Quantity Value Units Method Reference Comment
Deltar1756. ± 19.kJ/molEIAERogers, Simpson, et al., 2010gas phase; B
Deltar1711. ± 17.kJ/molCIDTGraul and Squires, 1990gas phase; B
Quantity Value Units Method Reference Comment
Deltar1676. ± 17.kJ/molH-TSGraul and Squires, 1990gas phase; B

References

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]

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]

Bieri, Asbrink, et al., 1981
Bieri, G.; Asbrink, L.; Von Niessen, W., 30.4 nm He(II) photoelectron spectra of organic molecules. Part IV. Fluoro-compounds (C,H,F), J. Electron Spectrosc. Relat. Phenom., 1981, 23, 281. [all data]

Brundle, Robin, et al., 1970
Brundle, C.R.; Robin, M.B.; Basch, H., Electronic energies and electronic structures of the fluoromethanes, J. Chem. Phys., 1970, 53, 2196. [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]

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]

Harshbarger, Robin, et al., 1973
Harshbarger, W.R.; Robin, M.B.; Lassettre, E.N., The electron impact spectra of the fluoromethanes, J. Electron Spectrosc. Relat. Phenom., 1973, 1, 319. [all data]

Holmes, Lossing, et al., 1983
Holmes, J.L.; Lossing, F.P.; Terlouw, J.K.; Burgers, P.C., Novel gas-phase ions. The radical cations [CH2XH]+. (X = F, Cl, Br, I, OH, NH2, SH) and [CH2CH2NH3]+., Can. J. Chem., 1983, 61, 2305. [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]

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]

Graul and Squires, 1990
Graul, S.T.; Squires, R.R., Gas-Phase Acidities Derived from Threshold Energies for Activated Reactions, J. Am. Chem. Soc., 1990, 112, 7, 2517, https://doi.org/10.1021/ja00163a007 . [all data]


Notes

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