Difluorochloromethane

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Gas phase ion energetics data

Go To: Top, Ion clustering data, Mass spectrum (electron ionization), References, Notes

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

Quantity Value Units Method Reference Comment
IE (evaluated)12.28 ± 0.02eVN/AN/AL

Ionization energy determinations

IE (eV) Method Reference Comment
12.28 ± 0.02PIWang and Leroi, 1983LBLHLM
12.1PENovak, Cvitas, et al., 1981LLK
12.45 ± 0.05PIWatanabe, Nakayama, et al., 1962RDSH
12.56PENovak, Cvitas, et al., 1981Vertical value; LLK
12.6PEDoucet, Sauvageau, et al., 1973Vertical value; LLK

Appearance energy determinations

Ion AE (eV) Other Products MethodReferenceComment
CFCl+15.9 ± 0.3?EIHobrock and Kiser, 1964RDSH
CF+17. ± 0.?EIHobrock and Kiser, 1964RDSH
CF2+16.1 ± 0.3?EIHobrock and Kiser, 1964RDSH
CHFCl+15.11 ± 0.15FEIHobrock and Kiser, 1964RDSH
CHF2+12.59 ± 0.15ClEIHobrock and Kiser, 1964RDSH
Cl+20.5 ± 0.3?EIHobrock and Kiser, 1964RDSH

De-protonation reactions

CClF2- + Hydrogen cation = Difluorochloromethane

By formula: CClF2- + H+ = CHClF2

Quantity Value Units Method Reference Comment
Δr>374.71kcal/molAcidPaulino and Squires, 1991gas phase; Probably CF2..Cl-, non-covalent.; B
Δr378.3 ± 7.0kcal/molD-EADispert and Lacmann, 1978gas phase; From CF2Cl2; B
Quantity Value Units Method Reference Comment
Δr>366.96 ± 0.89kcal/molH-TSPaulino and Squires, 1991gas phase; Probably CF2..Cl-, non-covalent.; B
Δr370.5 ± 7.1kcal/molH-TSDispert and Lacmann, 1978gas phase; From CF2Cl2; B

Ion clustering data

Go To: Top, Gas phase ion energetics data, Mass spectrum (electron ionization), References, Notes

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
M - Michael M. Meot-Ner (Mautner) and Sharon G. Lias

Note: Please consider using the reaction search for this species. This page allows searching of all reactions involving this species. Searches may be limited to ion clustering reactions. A general reaction search form is also available.

Clustering reactions

Chlorine anion + Difluorochloromethane = (Chlorine anion • Difluorochloromethane)

By formula: Cl- + CHClF2 = (Cl- • CHClF2)

Quantity Value Units Method Reference Comment
Δr17.2 ± 2.0kcal/molIMRELarson and McMahon, 1984gas phase; B,M
Quantity Value Units Method Reference Comment
Δr23.0cal/mol*KN/ALarson and McMahon, 1984gas phase; switching reaction(Cl-)CF3H, Entropy change calculated or estimated; Larson and McMahon, 1984, 2; M
Quantity Value Units Method Reference Comment
Δr10.3 ± 2.0kcal/molIMRELarson and McMahon, 1984gas phase; B,M

Mass spectrum (electron ionization)

Go To: Top, Gas phase ion energetics data, Ion clustering data, References, Notes

Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

Data compiled by: NIST Mass Spectrometry Data Center, William E. Wallace, director

Spectrum

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Collection (C) 2014 copyright by the U.S. Secretary of Commerce
on behalf of the United States of America. All rights reserved.
NIST MS number 624

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References

Go To: Top, Gas phase ion energetics data, Ion clustering data, Mass spectrum (electron ionization), 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]

Watanabe, Nakayama, et al., 1962
Watanabe, K.; Nakayama, T.; Mottl, J., Ionization potentials of some molecules, J. Quant. Spectry. Radiative Transfer, 1962, 2, 369. [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]

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]

Paulino and Squires, 1991
Paulino, J.A.; Squires, R.R., Carbene Anion Complexes - Unusual Structural and Thermochemical Features of alpha-Halocarbanions in the Gas Phase, J. Am. Chem. Soc., 1991, 113, 5, 1845, https://doi.org/10.1021/ja00005a067 . [all data]

Dispert and Lacmann, 1978
Dispert, H.; Lacmann, K., Negative ion formation in collisions between potassium and fluoro- and chloromethanes: Electron affinities and bond dissociation energies, Int. J. Mass Spectrom. Ion Phys., 1978, 28, 49. [all data]

Larson and McMahon, 1984
Larson, J.W.; McMahon, T.B., Hydrogen bonding in gas phase anions. An experimental investigation of the interaction between chloride ion and bronsted acids from ICR chloride exchange equilibria, J. Am. Chem. Soc., 1984, 106, 517. [all data]

Larson and McMahon, 1984, 2
Larson, J.W.; McMahon, T.B., Gas phase negative ion chemistry of alkylchloroformates, Can. J. Chem., 1984, 62, 675. [all data]


Notes

Go To: Top, Gas phase ion energetics data, Ion clustering data, Mass spectrum (electron ionization), References