Deuterium cation


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

Deuterium anion + Deuterium cation = Deuterium

By formula: D- + D+ = D2

Quantity Value Units Method Reference Comment
Δr402.30kcal/molN/AShiell, Hu, et al., 2000gas phase; exact: 402.258±0.003 kcal/mol at 298K. Acid: D2
Δr401.210 ± 0.010kcal/molD-EALykke, Murray, et al., 1991gas phase; Reported: 6086.2±0.6 cm-1. Acid taken as HD -> H+ + D-
Δr402.30kcal/molD-EALykke, Murray, et al., 1991gas phase; Acid: D2 -> D- + D+. BDE: 105.98 Gurvich, Veyts, et al.. ΔSacid 22.9
Quantity Value Units Method Reference Comment
Δr394.95 ± 0.11kcal/molH-TSLykke, Murray, et al., 1991gas phase; Reported: 6086.2±0.6 cm-1. Acid taken as HD -> H+ + D-
Δr395.50 ± 0.10kcal/molH-TSLykke, Murray, et al., 1991gas phase; Acid: D2 -> D- + D+. BDE: 105.98 Gurvich, Veyts, et al.. ΔSacid 22.9

DO- + Deuterium cation = Deuterium oxide

By formula: DO- + D+ = D2O

Quantity Value Units Method Reference Comment
Δr391.160 ± 0.060kcal/molD-EASchulz, Mead, et al., 1982gas phase; Given: 1.822549(37) eV. Derived acidity is for DOH -> DO- + H+
Δr392.60 ± 0.10kcal/molD-EASchulz, Mead, et al., 1982gas phase; For D2O -> DO- + D+. BDE: 120.96±0.05 Qian, Song, et al., 2002 ΔSacid: 23.2
Quantity Value Units Method Reference Comment
Δr384.84 ± 0.16kcal/molH-TSSchulz, Mead, et al., 1982gas phase; Given: 1.822549(37) eV. Derived acidity is for DOH -> DO- + H+
Δr385.60 ± 0.10kcal/molH-TSSchulz, Mead, et al., 1982gas phase; For D2O -> DO- + D+. BDE: 120.96±0.05 Qian, Song, et al., 2002 ΔSacid: 23.2

C2D5O- + Deuterium cation = [2H6]ethanol

By formula: C2D5O- + D+ = C2D6O

Quantity Value Units Method Reference Comment
Δr378.52 ± 0.22kcal/molD-EARamond, Davico, et al., 2000gas phase
Δr378.5 ± 2.1kcal/molG+TSDang, Motell, et al., 1993gas phase
Δr378.6 ± 2.0kcal/molCIDCHaas and Harrison, 1993gas phase; Both metastable and 50 eV collision energy.
Quantity Value Units Method Reference Comment
Δr371.34 ± 0.64kcal/molH-TSRamond, Davico, et al., 2000gas phase
Δr371.3 ± 2.0kcal/molIMREDang, Motell, et al., 1993gas phase
Δr371.4 ± 2.1kcal/molH-TSHaas and Harrison, 1993gas phase; Both metastable and 50 eV collision energy.

DO2- + Deuterium cation = D2O2

By formula: DO2- + D+ = D2O2

Quantity Value Units Method Reference Comment
Δr375.66 ± 0.83kcal/molD-EAOakes, Harding, et al., 1985gas phase; Acid: DOOH -> DOO- + H+
Δr377.6 ± 1.2kcal/molD-EAOakes, Harding, et al., 1985gas phase; For DOOD -> DOO- + D+. BDE: 89.0 Gurvich, Veyts, et al.; ΔSacid: 24.7
Quantity Value Units Method Reference Comment
Δr369.04 ± 0.93kcal/molH-TSOakes, Harding, et al., 1985gas phase; Acid: DOOH -> DOO- + H+
Δr370.2 ± 1.3kcal/molH-TSOakes, Harding, et al., 1985gas phase; For DOOD -> DOO- + D+. BDE: 89.0 Gurvich, Veyts, et al.; ΔSacid: 24.7

CD3O- + Deuterium cation = Methanol-D4

By formula: CD3O- + D+ = CD4O

Quantity Value Units Method Reference Comment
Δr381.8 ± 2.0kcal/molCIDCHaas and Harrison, 1993gas phase; Both metastable and 50 eV collision energy.
Quantity Value Units Method Reference Comment
Δr375.2 ± 2.1kcal/molH-TSHaas and Harrison, 1993gas phase; Both metastable and 50 eV collision energy.

C7D7- + Deuterium cation = Toluene-D8

By formula: C7D7- + D+ = C7D8

Quantity Value Units Method Reference Comment
Δr386.44 ± 0.67kcal/molG+TSEllison, Davico, et al., 1996gas phase
Quantity Value Units Method Reference Comment
Δr377.20 ± 0.30kcal/molIMREEllison, Davico, et al., 1996gas phase

CD3O2- + Deuterium cation = CHD3O2

By formula: CD3O2- + D+ = CHD3O2

Quantity Value Units Method Reference Comment
Δr367.90 ± 0.90kcal/molIMREBlanksby, Ramond, et al., 2001gas phase

References

Go To: Top, Reaction thermochemistry data, Notes

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

Shiell, Hu, et al., 2000
Shiell, R.C.; Hu, X.K.; Hu, Q.C.J.; Hepburn, J.W., Threshold Ion-pair Production spectroscopy (TIPPS) of H2 and D2, Faraday Disc. Chem. Soc., 2000, 115, 331, https://doi.org/10.1039/a909428h . [all data]

Lykke, Murray, et al., 1991
Lykke, K.R.; Murray, K.K.; Lineberger, W.C., Threshold Photodetachment of H-, Phys. Rev. A, 1991, 43, 11, 6104, https://doi.org/10.1103/PhysRevA.43.6104 . [all data]

Gurvich, Veyts, et al.
Gurvich, L.V.; Veyts, I.V.; Alcock, C.B., Hemisphere Publishing, NY, 1989, V. 1 2, Thermodynamic Properties of Individual Substances, 4th Ed. [all data]

Schulz, Mead, et al., 1982
Schulz, P.A.; Mead, R.D.; Jones, P.L.; Lineberger, W.C., OH- and OD- threshold photodetachment, J. Chem. Phys., 1982, 77, 1153. [all data]

Qian, Song, et al., 2002
Qian, X.M.; Song, Y.; Lau, K.C.; Ng, C.Y.; Liu, J.B.; Chen, W.W.; He, G.Z., A pulsed field ionization photoelectron-photoion coincidence study of the dissociative photoionization process D2O+h nu - OD++D+e(-), Chem. Phys. Lett., 2002, 353, 1-2, 19-26, https://doi.org/10.1016/S0009-2614(01)01442-7 . [all data]

Ramond, Davico, et al., 2000
Ramond, T.M.; Davico, G.E.; Schwartz, R.L.; Lineberger, W.C., Vibronic structure of alkoxy radicals via photoelectron spectroscopy, J. Chem. Phys., 2000, 112, 3, 1158-1169, https://doi.org/10.1063/1.480767 . [all data]

Dang, Motell, et al., 1993
Dang, T.T.; Motell, E.L.; Travers, M.J.; Clifford, E.P.; Ellison, G.B.; Depuy, C.H.; Bierbaum, V.M., Experimental and Computational Studies of Deuterated Ethanols - Gas-Phase Acidities, Electron Affinities and Bond Dissociation Energies, Int. J. Mass Spectrom. Ion Proc., 1993, 123, 3, 171, https://doi.org/10.1016/0168-1176(93)87096-B . [all data]

Haas and Harrison, 1993
Haas, M.J.; Harrison, A.G., The Fragmentation of Proton-Bound Cluster Ions and the Gas-Phase Acidities of Alcohols, Int. J. Mass Spectrom. Ion Proc., 1993, 124, 2, 115, https://doi.org/10.1016/0168-1176(93)80003-W . [all data]

Oakes, Harding, et al., 1985
Oakes, J.M.; Harding, L.B.; Ellison, G.B., The photoelectron spectroscopy of HO2-, J. Chem. Phys., 1985, 83, 5400. [all data]

Ellison, Davico, et al., 1996
Ellison, G.B.; Davico, G.E.; Bierbaum, V.M.; DePuy, C.H., Thermochemistry of theb Benzyl and Allyl Radicals and Ions, Int. J. Mass Spectrom. Ion Proc., 1996, 156, 1-2, 109-131, https://doi.org/10.1016/S0168-1176(96)04383-2 . [all data]

Blanksby, Ramond, et al., 2001
Blanksby, S.J.; Ramond, T.M.; Davico, G.E.; Nimlos, M.R.; Kato, S.; Bierbaum, V.M.; Lineberger, W.C.; Ellison, Negative-ion photoelectron spectroscopy, gas-phase acidity, and thermochemistry of the peroxyl radicals CH3OO and CH3CH2OO, J. Am. Chem. Soc., 2001, 123, 39, 9585-9596, https://doi.org/10.1021/ja010942j . [all data]


Notes

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