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Trichloromethyl radical

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Gas phase thermochemistry data

Go To: Top, Gas phase ion energetics data, Vibrational and/or electronic energy levels, References, Notes

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

Quantity Value Units Method Reference Comment
Deltafgas19.00kcal/molReviewChase, 1998Data last reviewed in June, 1970
Quantity Value Units Method Reference Comment
gas,1 bar70.944cal/mol*KReviewChase, 1998Data last reviewed in June, 1970

Gas Phase Heat Capacity (Shomate Equation)

Cp° = A + B*t + C*t2 + D*t3 + E/t2
H° − H°298.15= A*t + B*t2/2 + C*t3/3 + D*t4/4 − E/t + F − H
S° = A*ln(t) + B*t + C*t2/2 + D*t3/3 − E/(2*t2) + G
    Cp = heat capacity (cal/mol*K)
    H° = standard enthalpy (kcal/mol)
    S° = standard entropy (cal/mol*K)
    t = temperature (K) / 1000.

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View table.

Temperature (K) 298. - 1200.1200. - 6000.
A 13.3812019.82470
B 15.043100.025717
C -13.17020-0.005105
D 4.0645890.000348
E -0.141965-0.669251
F 13.9734011.13870
G 82.4025191.92811
H 19.0000019.00000
ReferenceChase, 1998Chase, 1998
Comment Data last reviewed in June, 1970 Data last reviewed in June, 1970

Gas phase ion energetics data

Go To: Top, Gas phase thermochemistry data, Vibrational and/or electronic energy levels, 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:
LL - Sharon G. Lias and Joel F. Liebman
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
B - John E. Bartmess

View reactions leading to CCl3+ (ion structure unspecified)

Quantity Value Units Method Reference Comment
IE (evaluated)8.109 ± 0.005eVN/AN/AL

Electron affinity determinations

EA (eV) Method Reference Comment
2.160 ± 0.096D-EAPaulino and Squires, 1991B
2.19 ± 0.27D-EABohme, Lee-Ruff, et al., 1972> acetone, <= C5H6; value altered from reference due to change in acidity scale; B
>1.89068EIAEIllenberger, Baumgartel, et al., 1979From CFCl3; B
>2.10 ± 0.35EIAECurran, 1961From CFCl3; B
2.58 ± 0.20EIAEScheunemann, Illenberger, et al., 1980From CCl4; B
1.30 ± 0.30NBAEDispert and Lacmann, 1978From CHCl3, CCl4; B
1.435 ± 0.050SIGaines, Kay, et al., 1966The Magnetron method, lacking mass analysis, is not considered reliable.; B

Ionization energy determinations

IE (eV) Method Reference Comment
8.06 ± 0.02PERobles and Chen, 1994LL
8.109 ± 0.005LSHudgens, Johnson, et al., 1991LL
8.7 ± 0.1EIKime, Driscoll, et al., 1987LBLHLM
8.28EILossing, 1972LLK
8.78 ± 0.05EIFarmer, Henderson, et al., 1956RDSH

Vibrational and/or electronic energy levels

Go To: Top, Gas phase thermochemistry data, Gas phase ion energetics 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: Marilyn E. Jacox

State:   M


 Energy 
 (cm-1
 Med.   Transition   «lambda»min 
 (nm) 
 «lambda»max 
 (nm) 
 References

To = 57733 ± 10 gas M-X Hudgens, Johnson, et al., 1990


Vib. 
sym. 
 No.   Approximate 
 type of mode 
 cm-1   Med.   Method   References

a2 2 OPLA 542 ± 3 gas MPI Hudgens, Johnson, et al., 1990

State:   L


 Energy 
 (cm-1
 Med.   Transition   «lambda»min 
 (nm) 
 «lambda»max 
 (nm) 
 References

To = 56409 ± 10 gas L-X Hudgens, Johnson, et al., 1990


Vib. 
sym. 
 No.   Approximate 
 type of mode 
 cm-1   Med.   Method   References

a2 2 OPLA 533 ± 15 gas MPI Hudgens, Johnson, et al., 1990

State:   K


 Energy 
 (cm-1
 Med.   Transition   «lambda»min 
 (nm) 
 «lambda»max 
 (nm) 
 References

To = 56236 ± 10 gas K-X Hudgens, Johnson, et al., 1990


Vib. 
sym. 
 No.   Approximate 
 type of mode 
 cm-1   Med.   Method   References

a2 2 OPLA 526 ± 16 gas MPI Hudgens, Johnson, et al., 1990

State:   J


 Energy 
 (cm-1
 Med.   Transition   «lambda»min 
 (nm) 
 «lambda»max 
 (nm) 
 References

To = 53471 ± 10 gas J-X Hudgens, Johnson, et al., 1990


Vib. 
sym. 
 No.   Approximate 
 type of mode 
 cm-1   Med.   Method   References

a2 2 OPLA 530 ± 20 gas MPI Hudgens, Johnson, et al., 1990

State:   G


 Energy 
 (cm-1
 Med.   Transition   «lambda»min 
 (nm) 
 «lambda»max 
 (nm) 
 References

To = 51218 ± 10 gas G-X Hudgens, Johnson, et al., 1990


Vib. 
sym. 
 No.   Approximate 
 type of mode 
 cm-1   Med.   Method   References

a2 2 OPLA 520 ± 17 gas MPI Hudgens, Johnson, et al., 1990

State:   F


 Energy 
 (cm-1
 Med.   Transition   «lambda»min 
 (nm) 
 «lambda»max 
 (nm) 
 References

To = 47868 ± 10 gas F-X Hudgens, Johnson, et al., 1990


Vib. 
sym. 
 No.   Approximate 
 type of mode 
 cm-1   Med.   Method   References

a2 2 OPLA 528 ± 3 gas MPI Hudgens, Johnson, et al., 1990

State:   E


 Energy 
 (cm-1
 Med.   Transition   «lambda»min 
 (nm) 
 «lambda»max 
 (nm) 
 References

To = 47170 ± 10 gas E-X Hudgens, Johnson, et al., 1990


Vib. 
sym. 
 No.   Approximate 
 type of mode 
 cm-1   Med.   Method   References

a1 1 Sym. stretch 544 ± 6 gas MPI Hudgens, Johnson, et al., 1990
a2 2 OPLA 509 ± 21 gas MPI Hudgens, Johnson, et al., 1990

State:   C


 Energy 
 (cm-1
 Med.   Transition   «lambda»min 
 (nm) 
 «lambda»max 
 (nm) 
 References

Tx = 47400 ± 500 gas 195 265 Danis, Caralp, et al., 1989
Ellermann, 1992


Vib. 
sym. 
 No.   Approximate 
 type of mode 
 cm-1   Med.   Method   References

a2 2 OPLA 569 ± 63 gas AB Ellermann, 1992

State:   ?


 Energy 
 (cm-1
 Med.   Transition   «lambda»min 
 (nm) 
 «lambda»max 
 (nm) 
 References

Td = 32500 U gas Hintsa, Zhao, et al., 1991

State:   ?


 Energy 
 (cm-1
 Med.   Transition   «lambda»min 
 (nm) 
 «lambda»max 
 (nm) 
 References

Tx = 20400 T gas 420 700 Breitbarth and Berg, 1988

State:   X


Vib. 
sym. 
 No.   Approximate 
 type of mode 
 cm-1   Med.   Method   References

a2 2 Umbrella 290 I gas MPI Hudgens, Johnson, et al., 1990
2 Umbrella 251 I gas MPI Hudgens, Johnson, et al., 1990
e 3 CCl stretch 898 vs Ar IR Andrews, 1967
Andrews, 1968
Current and Burdett, 1969
Rogers, Abramowitz, et al., 1970
Maltsev, Mikaelian, et al., 1971
3 CCl stretch 908.5 Ne IR Lugez, Jacox, et al., 1998

Additional references: Jacox, 1994, page 217; Jacox, 2003, page 240; Hesse, Leray, et al., 1971

Notes

vsVery strong
IComponent of an inversion doublet
UUpper bound
TTentative assignment or approximate value
oEnergy separation between the v = 0 levels of the excited and electronic ground states.
xEnergy separation between the band maximum of the excited electronic state and the v = 0 level of the ground state.
dPhotodissociation threshold

References

Go To: Top, Gas phase thermochemistry data, Gas phase ion energetics data, Vibrational and/or electronic energy levels, Notes

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

Chase, 1998
Chase, M.W., Jr., NIST-JANAF Themochemical Tables, Fourth Edition, J. Phys. Chem. Ref. Data, Monograph 9, 1998, 1-1951. [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]

Bohme, Lee-Ruff, et al., 1972
Bohme, D.K.; Lee-Ruff, E.; Young, L.B., Acidity order of selected bronsted acids in the gas phase at 300K, J. Am. Chem. Soc., 1972, 94, 5153. [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]

Curran, 1961
Curran, R.K., Positive and Negative Ion Formation in CCl3F, J. Chem. Phys., 1961, 34, 3, 1069, https://doi.org/10.1063/1.1731647 . [all data]

Scheunemann, Illenberger, et al., 1980
Scheunemann, H.U.; Illenberger, E.; Baumgartel, H., Dissociative electron attachment to CCl4, CHCl3, CH2Cl2, and CH3Cl, Ber. Bunsen-Ges. Phys. Chem., 1980, 84, 580. [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]

Gaines, Kay, et al., 1966
Gaines, A.F.; Kay, J.; Page, F.M., Determination of Electron Affinities. Part 8. - CCl4, CHCl3, and CH2Cl2, Trans. Farad. Soc., 1966, 62, 874, https://doi.org/10.1039/tf9666200874 . [all data]

Robles and Chen, 1994
Robles, E.S.J.; Chen, P., An ab initio and photoelectron spectroscopic study of the trichloromethyl radical and cation, J. Phys. Chem., 1994, 98, 6919. [all data]

Hudgens, Johnson, et al., 1991
Hudgens, J.W.; Johnson, R.D.; Timonen, S.; Seetula, J.A.; Seetula, J.A.; Gutman, D., Kinetics of the reaction Br2 + CCl3, and the thermochemistry of the CCl3 radical and cation, J. Phys. Chem., 1991, 95, 4400. [all data]

Kime, Driscoll, et al., 1987
Kime, Y.J.; Driscoll, D.C.; Dowben, P.A., The stability of the carbon tetrahalide ions, J. Chem. Soc. Faraday Trans. 2, 1987, 83, 403. [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]

Farmer, Henderson, et al., 1956
Farmer, J.B.; Henderson, I.H.S.; Lossing, F.P.; Marsden, D.G.H., Free radicals by mass spectrometry. IX. Ionization potentials of CF3 and CCl3 radicals and bond dissociation energies in some derivatives, J. Chem. Phys., 1956, 24, 348. [all data]

Hudgens, Johnson, et al., 1990
Hudgens, J.W.; Johnson, R.D., III; Tsai, B.P.; Kafafi, S.A., Experimental and ab initio studies of electronic structures of the CCl3 radical and cation, J. Am. Chem. Soc., 1990, 112, 5763. [all data]

Danis, Caralp, et al., 1989
Danis, F.; Caralp, F.; Veyret, B.; Loirat, H.; Lesclaux, R., The UV absorption spectrum of the CCl3 radical and the kinetics of its mutual combination reaction from 253 to 623 K, Int. J. Chem. Kinet., 1989, 21, 8, 715, https://doi.org/10.1002/kin.550210810 . [all data]

Ellermann, 1992
Ellermann, T., Fine structure of the CCl3 UV absorption spectrum and CCl3 kinetics, Chem. Phys. Lett., 1992, 189, 2, 175, https://doi.org/10.1016/0009-2614(92)85119-U . [all data]

Hintsa, Zhao, et al., 1991
Hintsa, E.J.; Zhao, X.; Jackson, W.M.; Miller, W.B.; Wodtke, A.M.; Lee, Y.T., Production and photodissociation of trichloromethyl radicals in a molecular beam, J. Phys. Chem., 1991, 95, 7, 2799, https://doi.org/10.1021/j100160a031 . [all data]

Breitbarth and Berg, 1988
Breitbarth, F.-W.; Berg, D., A continuous emission in weakly excited CCl4 discharges. CCl3 as possible emitter, Chem. Phys. Lett., 1988, 149, 3, 334, https://doi.org/10.1016/0009-2614(88)85037-1 . [all data]

Andrews, 1967
Andrews, L., None, J. Phys. Chem., 1967, 71, 8, 2761, https://doi.org/10.1021/j100867a073 . [all data]

Andrews, 1968
Andrews, L., Infrared Spectrum of the Trichloromethyl Radical in Solid Argon, J. Chem. Phys., 1968, 48, 3, 972, https://doi.org/10.1063/1.1668852 . [all data]

Current and Burdett, 1969
Current, J.H.; Burdett, J.K., Infrared spectra of .CCl3 and .CCl2Br isolated in an argon matrix, J. Phys. Chem., 1969, 73, 10, 3504, https://doi.org/10.1021/j100844a068 . [all data]

Rogers, Abramowitz, et al., 1970
Rogers, E.E.; Abramowitz, S.; Jacox, M.E.; Milligan, D.E., Matrix-Isolation Studies of the Infrared Spectra of the Free Radicals CCl3 and CBr3, J. Chem. Phys., 1970, 52, 5, 2198, https://doi.org/10.1063/1.1673285 . [all data]

Maltsev, Mikaelian, et al., 1971
Maltsev, A.K.; Mikaelian, R.G.; Nefedov, O.M.; Hauge, R.H.; Margrave, J.L., Pyrolysis of Organomercury Compounds: Investigation by the Method of Matrix Isolation, Proc. Natl. Acad. Sci. (U. S. A.), 1971, 68, 12, 3238, https://doi.org/10.1073/pnas.68.12.3238 . [all data]

Lugez, Jacox, et al., 1998
Lugez, C.L.; Jacox, M.E.; Johnson, R.D., III, Matrix isolation study of the interaction of excited neon atoms with CCl[sub 4]: Infrared spectra of the ion products and of Cl[sub 2]CCl**Cl, J. Chem. Phys., 1998, 109, 17, 7147, https://doi.org/10.1063/1.477397 . [all data]

Jacox, 1994
Jacox, M.E., Vibrational and electronic energy levels of polyatomic transient molecules, American Chemical Society, Washington, DC, 1994, 464. [all data]

Jacox, 2003
Jacox, M.E., Vibrational and electronic energy levels of polyatomic transient molecules: supplement B, J. Phys. Chem. Ref. Data, 2003, 32, 1, 1-441, https://doi.org/10.1063/1.1497629 . [all data]

Hesse, Leray, et al., 1971
Hesse, C.; Leray, N.; Roncin, J., Etude par résonance paramagnétique électronique de la structure du radical, Mol. Phys., 1971, 22, 1, 137, https://doi.org/10.1080/00268977100102401 . [all data]


Notes

Go To: Top, Gas phase thermochemistry data, Gas phase ion energetics data, Vibrational and/or electronic energy levels, References