Dichloromethylene

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Reaction thermochemistry 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 by: John E. Bartmess

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Individual Reactions

(CAS Reg. No. 14478-07-0 • 4294967295Dichloromethylene) + Dichloromethylene = CAS Reg. No. 14478-07-0

By formula: (CAS Reg. No. 14478-07-0 • 4294967295CCl2) + CCl2 = CAS Reg. No. 14478-07-0

Quantity Value Units Method Reference Comment
Δr30.8 ± 2.7kcal/molCIDTPaulino and Squires, 1991gas phase

Gas phase ion energetics data

Go To: Top, Reaction thermochemistry data, 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:
HL - Edward P. Hunter and Sharon G. Lias

Data compiled as indicated in comments:
LL - Sharon G. Lias and Joel F. Liebman
RDSH - Henry M. Rosenstock, Keith Draxl, Bruce W. Steiner, and John T. Herron
B - John E. Bartmess

View reactions leading to CCl2+ (ion structure unspecified)

Quantity Value Units Method Reference Comment
Proton affinity (review)206.kcal/molN/AHunter and Lias, 1998HL
Quantity Value Units Method Reference Comment
Gas basicity198.0kcal/molN/AHunter and Lias, 1998HL

Electron affinity determinations

EA (eV) Method Reference Comment
1.5930 ± 0.0060LPESWren, Vogelhuber, et al., 2009revision: earlier had HCCl2- contaminant. Triplet ca.0.9±0.2 eV up; B
1.66 ± 0.14IMRBBorn, Ingemann, et al., 2000Between oCHO-nitrobenzene, 3,5-diCF3-nitrobenzene; B
1.590 ± 0.070LPESSchwartz, Davico, et al., 1999T > S by 3±3 kcal/mol. But Barden and Schaeffer, 2000: EA(triplet)>laser energy.Calc: 19.5±2 kcal. See also Dyke, Lee, et al., 2005.; B
1.6030 ± 0.0080LPESMurray, Leopold, et al., 1988B
1.80 ± 0.30NBAEDispert and Lacmann, 1978From CCl4,CFCl3,CHCl3; B
2.50 ± 0.60EIAEScheunemann, Illenberger, et al., 1980From CCl4, CHCl3, CH2Cl2; B

Ionization energy determinations

IE (eV) Method Reference Comment
9.27 ± 0.04PEKohn, Robles, et al., 1993LL
9.76EIShapiro and Lossing, 1968RDSH

Appearance energy determinations

Ion AE (eV) Other Products MethodReferenceComment
CCl+16.3 ± 0.2ClEIBlanchard and LeGoff, 1957RDSH

References

Go To: Top, Reaction thermochemistry data, 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.

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]

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]

Wren, Vogelhuber, et al., 2009
Wren, S.W.; Vogelhuber, K.M.; Ervin, K.M.; Lineberger, W.C., The photoelectron spectrum of CCl2-: the convergence of theory and experiment after a decade of debate, Phys. Chem. Chem. Phys., 2009, 11, 23, 4745-4753, https://doi.org/10.1039/b822690c . [all data]

Born, Ingemann, et al., 2000
Born, M.; Ingemann, S.; Nibbering, N.M.M., Thermochemical properties of halogen-substituted methanes, methyl radicals, and carbenes in the gas phase, Int. J. Mass Spectrom., 2000, 194, 2-3, 103-113, https://doi.org/10.1016/S1387-3806(99)00125-6 . [all data]

Schwartz, Davico, et al., 1999
Schwartz, R.L.; Davico, G.E.; Ramond, T.M.; Lineberger, W.C., Singlet-triplet splittings in CX2 (X = F, Cl, Br, I) dihalocarbenes via negative ion photoelectron spectroscopy, J. Phys. Chem. A, 1999, 103, 41, 8213-8221, https://doi.org/10.1021/jp992214c . [all data]

Barden and Schaeffer, 2000
Barden, C.J.; Schaeffer, H.F., III, The Singlet-Triplet Energy Separation in Dichlorocarbene: a Surprising Difference Between Theory and Experiment, J. Chem. Phys., 2000, 112, 15, 6515-6516, https://doi.org/10.1063/1.481601 . [all data]

Dyke, Lee, et al., 2005
Dyke, J.M.; Lee, E.P.F.; Mok, D.K.W.; Chau, F.T., A combined ab initio/Franck-Condon study of the A-X single-vibronic-level emission spectrum of CCl2 and the photodetachment spectrum of CCl2-, ChemPhysChem, 2005, 6, 10, 2046-2059, https://doi.org/10.1002/cphc.200500194 . [all data]

Murray, Leopold, et al., 1988
Murray, K.K.; Leopold, D.G.; Miller, T.M.; Lineberger, W.C., Photoelectron Spectroscopy of the Halocarbene Anions HCF-, HCCl-, HCBr-, HCI-, CF2-, and CCl2-, J. Chem. Phys., 1988, 89, 9, 5442, https://doi.org/10.1063/1.455596 . [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]

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]

Kohn, Robles, et al., 1993
Kohn, D.W.; Robles, E.S.J.; Logan, C.F.; Chen, P., Photoelectron spectrum, ionization potential, and heat of formation of CCl2, J. Phys. Chem., 1993, 97, 4936. [all data]

Shapiro and Lossing, 1968
Shapiro, J.S.; Lossing, F.P., Free radicals by mass spectrometry. XXXVII. The ionization potential and heat of formation of dichlorocarbene, J. Phys. Chem., 1968, 72, 1552. [all data]

Blanchard and LeGoff, 1957
Blanchard, L.P.; LeGoff, P., Mass spectrometric study of the species CS, SO, and CCl2 produced in primary heterogeneous reactions, Can. J. Chem., 1957, 35, 89. [all data]


Notes

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