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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 evaluated as indicated in comments:
HL - Edward P. Hunter and Sharon G. Lias
L - Sharon G. Lias

Data compiled as indicated in comments:
B - John E. Bartmess
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

View reactions leading to C3HN+ (ion structure unspecified)

Quantity Value Units Method Reference Comment
IE (evaluated)11.62 ± 0.03eVN/AN/AL
Quantity Value Units Method Reference Comment
Proton affinity (review)179.5kcal/molN/AHunter and Lias, 1998HL
Quantity Value Units Method Reference Comment
Gas basicity172.2kcal/molN/AHunter and Lias, 1998HL

Electron affinity determinations

EA (eV) Method Reference Comment
1.040 ± 0.050LPESGoebbert, Khuseynov, et al., 2010Stated electron affinity is the Vertical Detachment Energy; B
2.56 ± 0.22R-AHeni and Illenberger, 1986From CH2=CHCN. Isomer? G3MP2B3 calculations indicate an EA of ca. 0.05 eV; B

Ionization energy determinations

IE (eV) Method Reference Comment
11.56 ± 0.04EIHarland, 1986LBLHLM
11.64 ± 0.01PIOkabe and Dibeler, 1973LLK
11.6SNarayan, 1972LLK
11.60 ± 0.01PEBaker and Turner, 1968RDSH
11.6 ± 0.2EIDibeler, Reese, et al., 1961RDSH
11.75PEAsbrink, Von Niessen, et al., 1980Vertical value; LLK

Appearance energy determinations

Ion AE (eV) Other Products MethodReferenceComment
CH+21.9 ± 0.3?EIDibeler, Reese, et al., 1961RDSH
CN+19.96 ± 0.08C2HEIHarland, 1986LBLHLM
CN+19.8 ± 0.2C2HEIDibeler, Reese, et al., 1961RDSH
C2+18.6 ± 0.2?EIDibeler, Reese, et al., 1961RDSH
C2H+18.84 ± 0.08CNEIHarland, 1986LBLHLM
C2H+18.19 ± 0.04CNPIOkabe and Dibeler, 1973LLK
C2H+19.0 ± 0.2CNEIDibeler, Reese, et al., 1961RDSH
C2N+18.0 ± 0.5CHEIDibeler, Reese, et al., 1961RDSH
C3+24.5 ± 0.5?EIDibeler, Reese, et al., 1961RDSH
C3H+17.76 ± 0.08NEIHarland, 1986LBLHLM
C3H+18.0 ± 0.2NEIDibeler, Reese, et al., 1961RDSH
C3N+17.78 ± 0.08HEIHarland, 1986LBLHLM
C3N+18.2 ± 0.3HEIDibeler, Reese, et al., 1961RDSH

De-protonation reactions

C3N- + Hydrogen cation = Propiolonitrile

By formula: C3N- + H+ = C3HN

Quantity Value Units Method Reference Comment
Δr350.6 ± 2.1kcal/molG+TSTaft, Abboud, et al., 1988gas phase; B
Δr344.0 ± 3.5kcal/molEIAEGraupner, Merrigan, et al., 2006gas phase; B
Quantity Value Units Method Reference Comment
Δr342.9 ± 2.0kcal/molIMRETaft, Abboud, et al., 1988gas phase; B


Go To: Top, 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.

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, . [all data]

Goebbert, Khuseynov, et al., 2010
Goebbert, D.J.; Khuseynov, D.; Sanov, A., Photoelectron Imiaging Spectrum of Cyanovinylidene and Cyanoacetylene anion, J. Phys. Chem. A, 2010, 114, 6, 2259, . [all data]

Heni and Illenberger, 1986
Heni, M.; Illenberger, E., Electron attachment by saturated nitriles. Acrylonitrile (CH2H3CN), and benzonitrile (C6H5CN), Int. J. Mass Spectrom. Ion Phys., 1986, 73, 127. [all data]

Harland, 1986
Harland, P.W., Appearance energies and enthalpies of formation from ionization of cyanoacetylene by "monochromatic" electron impact, Int. J. Mass Spectrom. Ion Phys., 1986, 70, 231. [all data]

Okabe and Dibeler, 1973
Okabe, H.; Dibeler, V.H., Photon impact studies of C2HCN and CH3CN in the vacuum ultraviolet; heats of formation of C2H and CH3CN, J. Chem. Phys., 1973, 59, 2430. [all data]

Narayan, 1972
Narayan, B., Spectra and ionization potential of cyanoacetylene, Proc. Indian Acad. Sci. Sect. A, 1972, 75, 92. [all data]

Baker and Turner, 1968
Baker, C.; Turner, D.W., High resolution molecular photoelectron spectroscopy. III.Acetylenes and azaacetylenes, Proc. Roy. Soc. (London), 1968, A308, 19. [all data]

Dibeler, Reese, et al., 1961
Dibeler, V.H.; Reese, R.M.; Franklin, J.L., Mass spectrometric study of cyanogen and cyanoacetylenes, J. Am. Chem. Soc., 1961, 83, 1813. [all data]

Asbrink, Von Niessen, et al., 1980
Asbrink, L.; Von Niessen, W.; Bieri, G., 30.4-nm He(II) photoelectron spectra of organic molecules, J. Electron Spectrosc. Relat. Phenom., 1980, 21, 93. [all data]

Taft, Abboud, et al., 1988
Taft, R.W.; Abboud, J.L.M.; Anvia, F.; Berthelot, M.; Fujio, M.; Gal, J.-F.; Headley, A.D.; Henderson, W.G., Regarding the Inherent Dependence of Resonance Effects of Strongly Conjugated Substituents on Electron Demand, J. Am. Chem. Soc., 1988, 110, 6, 1797, . [all data]

Graupner, Merrigan, et al., 2006
Graupner, K.; Merrigan, T.L.; Field, T.A.; Youngs, T.G.A.; Marr, P.C., Dissociative Electron Attachment to HCCCN, New J. Phys., 2006, , 117 (2006), 7, 117, . [all data]


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