iPrO anion


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

C3H7O- + Hydrogen cation = Isopropyl Alcohol

By formula: C3H7O- + H+ = C3H8O

Quantity Value Units Method Reference Comment
Δr375.1 ± 1.0kcal/molD-EARamond, Davico, et al., 2000gas phase
Δr375.4 ± 2.1kcal/molG+TSBartmess, Scott, et al., 1979gas phase; value altered from reference due to change in acidity scale
Δr376.7 ± 1.0kcal/molCIDTDeTuri and Ervin, 1999gas phase
Δr375.7 ± 2.0kcal/molCIDCHaas and Harrison, 1993gas phase; Both metastable and 50 eV collision energy.
Quantity Value Units Method Reference Comment
Δr368.5 ± 1.1kcal/molH-TSRamond, Davico, et al., 2000gas phase
Δr368.8 ± 2.0kcal/molIMREBartmess, Scott, et al., 1979gas phase; value altered from reference due to change in acidity scale
Δr369.1 ± 2.1kcal/molH-TSHaas and Harrison, 1993gas phase; Both metastable and 50 eV collision energy.

C3H7O- + Fluoroform = C4H8F3O-

By formula: C3H7O- + CHF3 = C4H8F3O-

Quantity Value Units Method Reference Comment
Δr21.1 ± 1.0kcal/molIMREChabinyc and Brauman, 1998gas phase
Quantity Value Units Method Reference Comment
Δr14.2 ± 1.0kcal/molIMREChabinyc and Brauman, 1998gas phase

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 compiled by: John E. Bartmess

Protonation reactions

C3H7O- + Hydrogen cation = Isopropyl Alcohol

By formula: C3H7O- + H+ = C3H8O

Quantity Value Units Method Reference Comment
Δr375.1 ± 1.0kcal/molD-EARamond, Davico, et al., 2000gas phase
Δr375.4 ± 2.1kcal/molG+TSBartmess, Scott, et al., 1979gas phase; value altered from reference due to change in acidity scale
Δr376.7 ± 1.0kcal/molCIDTDeTuri and Ervin, 1999gas phase
Δr375.7 ± 2.0kcal/molCIDCHaas and Harrison, 1993gas phase; Both metastable and 50 eV collision energy.
Quantity Value Units Method Reference Comment
Δr368.5 ± 1.1kcal/molH-TSRamond, Davico, et al., 2000gas phase
Δr368.8 ± 2.0kcal/molIMREBartmess, Scott, et al., 1979gas phase; value altered from reference due to change in acidity scale
Δr369.1 ± 2.1kcal/molH-TSHaas and Harrison, 1993gas phase; Both metastable and 50 eV collision energy.

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.

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]

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]

DeTuri and Ervin, 1999
DeTuri, V.F.; Ervin, K.M., Competitive threshold collision-induced dissociation: Gas-phase acidities and bond dissociation energies for a series of alcohols, J. Phys. Chem. A, 1999, 103, 35, 6911-6920, https://doi.org/10.1021/jp991459m . [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]

Chabinyc and Brauman, 1998
Chabinyc, M.L.; Brauman, J.I., Acidity, basicity, and the stability of hydrogen bonds: Complexes of RO-+HCF3, J. Am. Chem. Soc., 1998, 120, 42, 10863-10870, https://doi.org/10.1021/ja9817592 . [all data]


Notes

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