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MeCðC 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

C3H3- + Hydrogen cation = Propyne

By formula: C3H3- + H+ = C3H4

Quantity Value Units Method Reference Comment
Deltar1591. ± 8.8kJ/molG+TSGal, Decouzon, et al., 2001gas phase
Deltar1597. ± 9.6kJ/molD-EARobinson, Polak, et al., 1995gas phase
Deltar1595. ± 8.8kJ/molG+TSRobinson, Polak, et al., 1995gas phase; Relative to MeOH at 375.0. isomerization accounted for in kinetic scheme
Deltar1594. ± 8.8kJ/molG+TSBartmess, Scott, et al., 1979gas phase; value altered from reference due to change in acidity scale
Quantity Value Units Method Reference Comment
Deltar1559. ± 8.4kJ/molIMREGal, Decouzon, et al., 2001gas phase
Deltar1562. ± 8.4kJ/molIMRERobinson, Polak, et al., 1995gas phase; Relative to MeOH at 375.0. isomerization accounted for in kinetic scheme
Deltar1562. ± 8.4kJ/molIMREBartmess, Scott, et al., 1979gas phase; value altered from reference due to change in acidity scale

Gas phase ion energetics data

Go To: Top, Reaction 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 compiled by: John E. Bartmess

Electron affinity of neutral species

EAneutral (eV) Method Reference Comment
2.7180 ± 0.0080LPESRobinson, Polak, et al., 1995 
>2.602 ± 0.043LPESOakes and Ellison, 1983 

Protonation reactions

C3H3- + Hydrogen cation = Propyne

By formula: C3H3- + H+ = C3H4

Quantity Value Units Method Reference Comment
Deltar1591. ± 8.8kJ/molG+TSGal, Decouzon, et al., 2001gas phase
Deltar1597. ± 9.6kJ/molD-EARobinson, Polak, et al., 1995gas phase
Deltar1595. ± 8.8kJ/molG+TSRobinson, Polak, et al., 1995gas phase; Relative to MeOH at 375.0. isomerization accounted for in kinetic scheme
Deltar1594. ± 8.8kJ/molG+TSBartmess, Scott, et al., 1979gas phase; value altered from reference due to change in acidity scale
Quantity Value Units Method Reference Comment
Deltar1559. ± 8.4kJ/molIMREGal, Decouzon, et al., 2001gas phase
Deltar1562. ± 8.4kJ/molIMRERobinson, Polak, et al., 1995gas phase; Relative to MeOH at 375.0. isomerization accounted for in kinetic scheme
Deltar1562. ± 8.4kJ/molIMREBartmess, Scott, et al., 1979gas phase; value altered from reference due to change in acidity scale

Vibrational and/or electronic energy levels

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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: Marilyn E. Jacox

State:   ?


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

Td = 22063 ± 8 gas Robinson, Polak, et al., 1995
Zhou, Garand, et al., 2007

State:   X


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

e 8 C3 deform. 295 ± 10 gas TPE Zhou, Garand, et al., 2007

Additional references: Jacox, 1998, page 312

Notes

dPhotodissociation threshold

References

Go To: Top, Reaction 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.

Gal, Decouzon, et al., 2001
Gal, J.F.; Decouzon, M.; Maria, P.C.; Gonzalez, A.I.; Mo, O.; Yanez, M.; El Chaouch, S.; Guillemin, J.C., Acidity trends in alpha,beta-unsaturated alkanes, silanes, germanes, and stannanes, J. Am. Chem. Soc., 2001, 123, 26, 6353-6359, https://doi.org/10.1021/ja004079j . [all data]

Robinson, Polak, et al., 1995
Robinson, M.S.; Polak, M.L.; Bierbaum, V.M.; DePuy, C.H.; Lineberger, W.C., Experimental Studies of Allene, Methylacetylene, and the Propargyl Radical: Bond Dissociation Energies, Gas-Phase Acidities, and Ion-Molecule Chemistry, J. Am. Chem. Soc., 1995, 117, 25, 6766, https://doi.org/10.1021/ja00130a017 . [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]

Oakes and Ellison, 1983
Oakes, J.M.; Ellison, B.G., Photoelectron spectroscopy of the allenyl anion CH2=C=CH-, J. Am. Chem. Soc., 1983, 105, 2969. [all data]

Zhou, Garand, et al., 2007
Zhou, J.; Garand, E.; Eisfeld, W.; Neumark, D.M., Slow electron velocity-map imaging spectroscopy of the 1-propynyl radical, J. Chem. Phys., 2007, 127, 3, 034304, https://doi.org/10.1063/1.2748399 . [all data]

Jacox, 1998
Jacox, M.E., Vibrational and electronic energy levels of polyatomic transient molecules: supplement A, J. Phys. Chem. Ref. Data, 1998, 27, 2, 115-393, https://doi.org/10.1063/1.556017 . [all data]


Notes

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