2-Methylallyl radical

• Formula: C₄H₇
• Molecular weight: 55.0984
• IUPAC Standard InChI: InChI=1S/C4H7/c1-4(2)3/h1-2H2,3H3 Copy

  
• IUPAC Standard InChIKey: LJXPWUAAAAXJBX-UHFFFAOYSA-N Copy
• CAS Registry Number: 15157-95-6
• Chemical structure:
  This structure is also available as a 2d Mol file or as a computed 3d SD file
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• Information on this page:
  • Gas phase ion energetics data
  • Vibrational and/or electronic energy levels
  • References
  • Notes
• Data at other public NIST sites:
  • Gas Phase Kinetics Database
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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

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

View reactions leading to C₄H₇⁺ (ion structure unspecified)

Electron affinity determinations

Ionization energy determinations

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:   ?

State:   E

State:   C

State:   B

State:   X

Additional references: Jacox, 1998, page 343

Notes

References

Go To: Top, 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.

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, https://doi.org/10.1063/1.556018 . [all data]

Wenthold, Polak, et al., 1996
Wenthold, P.G.; Polak, M.L.; Lineberger, W.C., Photoelectron Spectroscopy of the Allyl and 2-Methylallyl Anions, J. Phys. Chem., 1996, 100, 17, 6920, https://doi.org/10.1021/jp953401n . [all data]

Bartmess and Burnham, 1984
Bartmess, J.E.; Burnham, R., Effect of central substituents on the gas phase acidities of propenes, J. Org. Chem., 1984, 49, 1382. [all data]

Schultz, Houle, et al., 1984
Schultz, J.C.; Houle, F.A.; Beauchamp, J.L., Photoelectron spectroscopy of isomeric C₄H₇ radicals. Implications for the thermochemistry and structures of the radicals and their corresponding carbonium ions, J. Am. Chem. Soc., 1984, 106, 7336. [all data]

Lossing, 1972
Lossing, F.P., Free radicals by mass spectrometry. XLV. Ionization potentials and heats of formation of C₃H₃, C₃H₅, and C₄H₇ radicals and ions, Can. J. Chem., 1972, 50, 3973. [all data]

Pottie, Harrison, et al., 1961
Pottie, R.F.; Harrison, A.G.; Lossing, F.P., Free radicals by mass spectrometry. XXIV. Ionization potentials of cycloalkyl free radicals and cycloalkanes, J. Am. Chem. Soc., 1961, 83, 3204. [all data]

Callear and Lee, 1968
Callear, A.B.; Lee, H.K., Electronic spectra of the free allyl radical and some of its simple derivatives, Trans. Faraday Soc., 1968, 64, 308, https://doi.org/10.1039/tf9686400308 . [all data]

Nakashima and Yoshihara, 1987
Nakashima, N.; Yoshihara, K., Oscillator Strengths of the Ultraviolet Bands of Hot and Relaxed Methallyl, Allyl, and Methyl Radicals, Laser Chem., 1987, 7, 2-4, 177, https://doi.org/10.1155/LC.7.177 . [all data]

Chen, Wu, et al., 2003
Chen, C.-C.; Wu, H.-C.; Tseng, C.-M.; Yang, Y.-H.; Chen, Y.-T., One- and two-photon excitation vibronic spectra of 2-methylallyl radical at 4.6--5.6 eV, J. Chem. Phys., 2003, 119, 1, 241, https://doi.org/10.1063/1.1576381 . [all data]

Hudgens and Dulcey, 1985
Hudgens, J.W.; Dulcey, C.S., Observation of the 3s 2A1 Rydberg states of allyl and 2-methylallyl radicals with multiphoton ionization spectroscopy, J. Phys. Chem., 1985, 89, 8, 1505, https://doi.org/10.1021/j100254a039 . [all data]

Gusel'nikov, Zimmermann, et al., 1985
Gusel'nikov, L.E.; Zimmermann, G.; Ziegler, U., et al., Dokl. Akad. Nauk SSSR, 1985, 282, 1416. [all data]

Avakyan, Volkova, et al., 1986
Avakyan, V.G.; Volkova, V.V.; Gusel'nikov, L.E.; Ziegler, U.; Zimmermann, G., et al., Dokl. Akad. Nauk SSSR, 1986, 290, 1133. [all data]

Getty, Liu, et al., 1996
Getty, J.D.; Liu, X.; Kelly, P.B., Observation of the β-methylallyl radical by resonance Raman spectroscopy, J. Chem. Phys., 1996, 104, 9, 3176, https://doi.org/10.1063/1.471082 . [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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• Symbols used in this document:
  

  EA	Electron affinity

• Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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