Cyanomethyl radical

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 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 C2H2N+ (ion structure unspecified)

Electron affinity determinations

EA (eV) Method Reference Comment
1.530 ± 0.010LPESGoebbert, Velarde, et al., 2010B
1.543 ± 0.014LPESMoran, Ellis, et al., 1987B
1.59 ± 0.13D-EABartmess, Scott, et al., 1979value altered from reference due to change in acidity scale; B
1.5600 ± 0.0060LPDMarks, Wetzel, et al., 1986B
1.507 ± 0.018LPDZimmerman and Brauman, 1977B
>1.60 ± 0.20EIAETsuda, Yokohata, et al., 1971From MeCN. G3MP2B3 calculations indicate an EA of ca. 1.5 eV; B

Ionization energy determinations

IE (eV) Method Reference Comment
9.9 ± 0.1DERHolmes, Lossing, et al., 1993LL
10.0DERLias, Bartmess, et al., 1988LL
10.9 ± 0.1EIPottie and Lossing, 1961RDSH
10.3 ± 0.02EIHolmes, Lossing, et al., 1993Vertical value; LL

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:   X

Vib. 
sym. 		  No.   Approximate 
 type of mode 		  cm-1   Med.   Method   References
a1 3 CH2 scissor 1432.3 Ar IR Cho and Andrews, 2011
4 C-C stretch 1026.0 Ar IR Cho and Andrews, 2011
b1 5 H2CC OPLA 663.79 gas PE DL Moran, Ellis, et al., 1987
Sumiyoshi, Tanaka, et al., 1996
5 H2CC OPLA 664.6 Ar IR Cho and Andrews, 2011

Additional references: Jacox, 1994, page 250; Jacox, 1998, page 280; Jacox, 2003, page 264; Saito, Yamamoto, et al., 1988; Saito and Yamamoto, 1997; Ozeki, Hirao, et al., 2004

References

Go To: Top, Gas phase ion energetics data, Vibrational and/or electronic energy levels, NIST Free Links, Notes

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

Goebbert, Velarde, et al., 2010
Goebbert, D.J.; Velarde, L.; Khuseynov, D.; Sanov, A., C-H Bond Dissociation Energy of Malononitrile, J. Phys. Chem. Lett., 2010, 1, 4, 792-795, https://doi.org/10.1021/jz900379t . [all data]

Moran, Ellis, et al., 1987
Moran, S.; Ellis, H.B., Jr.; DeFrees, D.J.; McLean, A.D.; Ellison, G.B., Carbanion spectroscopy: CH2CN-, J. Am. Chem. Soc., 1987, 109, 5996. [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]

Marks, Wetzel, et al., 1986
Marks, J.; Wetzel, D.M.; Comita, P.B.; Brauman, J.I., A dipole supported state in cyanomethyl anion, the conjugate base of acetonitrile. Rotational band assignments in the electron photodetachment spectrum of -CH2CN, J. Chem. Phys., 1986, 84, 5284. [all data]

Zimmerman and Brauman, 1977
Zimmerman, A.H.; Brauman, J.I., Electron photodetachment from negative ions of C2v symmetry. Electron affinities of allyl and cyanomethyl radicals, J. Am. Chem. Soc., 1977, 99, 3565. [all data]

Tsuda, Yokohata, et al., 1971
Tsuda, S.; Yokohata, A.; Umaba, T., Measurement of negative ions formed by electron impact. VIII. Ionization efficiency curves of negative ions from methyl and ethyl cyanides, Bull. Chem. Soc. Jpn., 1971, 44, 1486. [all data]

Holmes, Lossing, et al., 1993
Holmes, J.L.; Lossing, F.P.; Mayer, P.M., The effects of methyl substitution on the structure and thermochemistry of the cyanomethyl radical and cation, Chem. Phys. Lett., 1993, 212, 134. [all data]

Lias, Bartmess, et al., 1988
Lias, S.G.; Bartmess, J.E.; Liebman, J.F.; Holmes, J.L.; Levin, R.D.; Mallard, W.G., Gas-phase ion and neutral thermochemistry, J. Phys. Chem. Ref. Data, Suppl. 1, 1988, 17, 1-861. [all data]

Pottie and Lossing, 1961
Pottie, R.F.; Lossing, F.P., Free radicals by mass spectrometry. XXV. Ionization potentials of cyanoalkyl radicals, J. Am. Chem. Soc., 1961, 83, 4737. [all data]

Cho and Andrews, 2011
Cho, H.-G.; Andrews, L., Matrix Infrared Spectra and Density Functional Calculations of the H, J. Phys. Chem. A, 2011, 115, 31, 8638, https://doi.org/10.1021/jp204887y . [all data]

Sumiyoshi, Tanaka, et al., 1996
Sumiyoshi, Y.; Tanaka, K.; Tanaka, T., Time-resolved infrared diode laser spectroscopy of the ν5 band of the cyanomethyl radical (H2CCN), J. Chem. Phys., 1996, 104, 5, 1839, https://doi.org/10.1063/1.471709 . [all data]

Jacox, 1994
Jacox, M.E., Vibrational and electronic energy levels of polyatomic transient molecules, American Chemical Society, Washington, DC, 1994, 464. [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]

Jacox, 2003
Jacox, M.E., Vibrational and electronic energy levels of polyatomic transient molecules: supplement B, J. Phys. Chem. Ref. Data, 2003, 32, 1, 1-441, https://doi.org/10.1063/1.1497629 . [all data]

Saito, Yamamoto, et al., 1988
Saito, S.; Yamamoto, S.; Irvine, W.M.; Ziurys, L.M.; Suzuki, H.; Ohishi, M.; Kaifu, N., Laboratory detection of a new interstellar free radical CH2CN(2B1), Astrophys. J., 1988, 334, L113, https://doi.org/10.1086/185324 . [all data]

Saito and Yamamoto, 1997
Saito, S.; Yamamoto, S., The microwave spectrum of the cyanomethyl radical CH[sub 2]CN([sup 2]B[sub 1]), J. Chem. Phys., 1997, 107, 6, 1732, https://doi.org/10.1063/1.475154 . [all data]

Ozeki, Hirao, et al., 2004
Ozeki, H.; Hirao, T.; Saito, S.; Yamamoto, S., Laboratory Microwave Spectroscopy of the Cyanomethyl Radical, CH, Astrophys. J., 2004, 684, 1, 680, https://doi.org/10.1086/425229 . [all data]

Notes

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