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Fluoroform

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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
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)13.86eVN/AN/AL
Quantity Value Units Method Reference Comment
Proton affinity (review)148.1kcal/molN/AHunter and Lias, 1998HL
Quantity Value Units Method Reference Comment
Gas basicity140.9kcal/molN/AHunter and Lias, 1998HL

Ionization energy determinations

IE (eV) Method Reference Comment
13.9PENovak, Potts, et al., 1985LBLHLM
14.19 ± 0.02PIWang and Leroi, 1983LBLHLM
13.86PEPullen, Carlson, et al., 1970RDSH
>=13.8PEBrundle, Robin, et al., 1970RDSH
~13.84SStokes and Duncan, 1958RDSH
15.5PEBock, Wittmann, et al., 1982Vertical value; LBLHLM
14.8PEBieri, Asbrink, et al., 1981Vertical value; LLK
14.8 ± 0.05PEDemuth, 1977Vertical value; LLK
14.80EIHarshbarger, Robin, et al., 1973Vertical value; LLK

Appearance energy determinations

Ion AE (eV) Other Products MethodReferenceComment
CF+20.9HF+FEIGoto, Nakamura, et al., 1994LL
CF+20.2 ± 0.4?EIHobrock and Kiser, 1964RDSH
CF2+17.6HFEIGoto, Nakamura, et al., 1994LL
CF2+14.7 ± 0.4?EISteele, 1964RDSH
CF3+15.2HEIGoto, Nakamura, et al., 1994LL
CF3+14.14HPINoutary, 1968RDSH
CF3+14.03 ± 0.06HEIMartin, Lampe, et al., 1966RDSH
CH+33.5F2+FEIGoto, Nakamura, et al., 1994LL
CHF+19.8F2EIGoto, Nakamura, et al., 1994LL
CHF2+16.8FEIGoto, Nakamura, et al., 1994LL
CHF2+15.75FEILifshitz and Long, 1965RDSH
CHF2+16.4 ± 0.3FEIHobrock and Kiser, 1964RDSH
F+37.0?EIGoto, Nakamura, et al., 1994LL

De-protonation reactions

CF3- + Hydrogen cation = Fluoroform

By formula: CF3- + H+ = CHF3

Quantity Value Units Method Reference Comment
Deltar378.0 ± 1.4kcal/molD-EADeyerl, Alconcel, et al., 2001gas phase; Adiabatic EA, from vibrational structure of spectrum; B
Deltar377.0 ± 2.1kcal/molG+TSBartmess, Scott, et al., 1979gas phase; Paulino and Squires, 1991 suggests that this acidity may be too weak by ca. 5 kcal/mol. However, G2 calcn(JEB) give «DELTA»Hacid=379.9, «DELTA»Gacid=372.0; value altered from reference due to change in acidity scale; B
Deltar376.0 ± 4.5kcal/molCIDTGraul and Squires, 1990gas phase; B
Quantity Value Units Method Reference Comment
Deltar370.3 ± 1.5kcal/molH-TSDeyerl, Alconcel, et al., 2001gas phase; Adiabatic EA, from vibrational structure of spectrum; B
Deltar369.2 ± 2.0kcal/molIMREBartmess, Scott, et al., 1979gas phase; Paulino and Squires, 1991 suggests that this acidity may be too weak by ca. 5 kcal/mol. However, G2 calcn(JEB) give «DELTA»Hacid=379.9, «DELTA»Gacid=372.0; value altered from reference due to change in acidity scale; 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]

Novak, Potts, et al., 1985
Novak, I.; Potts, A.W.; Quinn, F.; Marr, G.V.; Dobson, B.; Hillier, I.H.; West, J.B., Photoelectron asymmetry measurements for CHF3 and CF4 in the photon energy range 19 to 80 eV, J. Phys. B:, 1985, 18, 1581. [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]

Pullen, Carlson, et al., 1970
Pullen, B.P.; Carlson, T.A.; Moddeman, W.E.; Schweitzer, G.K.; Bull, W.E., Photoelectron spectra of methane, silane, germane, methyl fluoride, difluoromethane, and trifluoromethane, J. Chem. Phys., 1970, 53, 768. [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]

Stokes and Duncan, 1958
Stokes, S.; Duncan, A.B.F., Electronic transitions in methyl fluoride and in fluoroform, J. Am. Chem. Soc., 1958, 80, 6177. [all data]

Bock, Wittmann, et al., 1982
Bock, H.; Wittmann, J.; Mintzer, J.; Russow, J., Ni/Pd-katalysierte gasphasen-bromierung von trifluormethan, Chem. Ber., 1982, 115, 2346. [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]

Demuth, 1977
Demuth, R., Photoelektronenspektren von einigen Trihalogensilylphosphanen und -arsanen X3SiER2 (X = F, Cl; E = N, P, As; R = H, CH3), Z. Naturforsch. B:, 1977, 32, 1252. [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]

Goto, Nakamura, et al., 1994
Goto, M.; Nakamura, K.; Toyoda, H.; Sugai, H., Cross section measurements for electron-impact dissociation of CHF3 into neutral and ionic fragments, Jpn. J. Appl. Phys. Part 1, 1994, 33, 3602. [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]

Steele, 1964
Steele, W.C., Appearance potentials of the difluoromethylene positive ion, J. Phys. Chem., 1964, 68, 2359. [all data]

Noutary, 1968
Noutary, C.J., Mass spectrometric study of some fluorocarbons and trifluoromethyl halides, J.Res. NBS, 1968, 72A, 479. [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]

Lifshitz and Long, 1965
Lifshitz, C.; Long, F.A., Appearance potentials and mass spectra of fluorinated ethylenes. II. Heats offormation of fluorinated species and their positive ions, J. Phys. Chem., 1965, 69, 3731. [all data]

Deyerl, Alconcel, et al., 2001
Deyerl, H.J.; Alconcel, L.S.; Continetti, R.E., Photodetachment imaging studies of the electron affinity of CF3, J. Phys. Chem. A, 2001, 105, 3, 552-557, https://doi.org/10.1021/jp003137k . [all data]

Bartmess, Scott, et al., 1979
Bartmess, J.E.; Scott, J.A.; McIver, R.T., Jr., The gas phase acidity scale from methanol to phenol, J. Am. Chem. Soc., 1979, 101, 6047. [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]

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

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