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2-Methylallyl radical


Gas phase ion energetics data

Go To: Top, 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 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)

Quantity Value Units Method Reference Comment
Proton affinity (review)778.kJ/molN/AHunter and Lias, 1998HL
Quantity Value Units Method Reference Comment
Gas basicity747.3kJ/molN/AHunter and Lias, 1998HL

Electron affinity determinations

EA (eV) Method Reference Comment
0.5050 ± 0.0060LPESWenthold, Polak, et al., 1996B
0.36 ± 0.13D-EABartmess and Burnham, 1984B

Ionization energy determinations

IE (eV) Method Reference Comment
7.90 ± 0.02PESchultz, Houle, et al., 1984LBLHLM
7.89EILossing, 1972LLK
7.88 ± 0.05EIPottie, Harrison, et al., 1961RDSH
7.95 ± 0.02PESchultz, Houle, et al., 1984Vertical value; LBLHLM

Vibrational and/or electronic energy levels

Go To: Top, Gas phase ion energetics data, 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: Marilyn E. Jacox

State:   ?


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

gas 223 242 Callear and Lee, 1968
Nakashima and Yoshihara, 1987
Chen, Wu, et al., 2003

State:   E


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

To = 38774 gas Callear and Lee, 1968
Hudgens and Dulcey, 1985
Nakashima and Yoshihara, 1987
Chen, Wu, et al., 2003


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

11 1362 gas MPI Chen, Wu, et al., 2003
13 1040 gas MPI Chen, Wu, et al., 2003
15 935 gas MPI Chen, Wu, et al., 2003
16 848 gas MPI Chen, Wu, et al., 2003
17 468 gas AB MPI Callear and Lee, 1968
Nakashima and Yoshihara, 1987
Chen, Wu, et al., 2003
18 401 gas AB MPI Callear and Lee, 1968
Hudgens and Dulcey, 1985
Nakashima and Yoshihara, 1987
Chen, Wu, et al., 2003

State:   C


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

To = 38957 gas Callear and Lee, 1968
Nakashima and Yoshihara, 1987
Chen, Wu, et al., 2003


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

8 1517 gas MPI Chen, Wu, et al., 2003
11 1349 gas MPI Chen, Wu, et al., 2003
13 1056 gas MPI Chen, Wu, et al., 2003
15 967 gas MPI Chen, Wu, et al., 2003
16 898 gas MPI Chen, Wu, et al., 2003
17 467 gas MPI Chen, Wu, et al., 2003
18 381 gas MPI Chen, Wu, et al., 2003

State:   B


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

To = 38337 gas Hudgens and Dulcey, 1985
Chen, Wu, et al., 2003


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

a1 8 1431 gas MPI Chen, Wu, et al., 2003
11 1370 gas MPI Chen, Wu, et al., 2003
13 1013 gas MPI Chen, Wu, et al., 2003
15 947 gas MPI Chen, Wu, et al., 2003
17 C3 deformation 444 gas MPI Hudgens and Dulcey, 1985
Chen, Wu, et al., 2003
18 370 gas MPI Chen, Wu, et al., 2003

State:   X


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

CH2 stretch 3109 N2 IR Gusel'nikov, Zimmermann, et al., 1985
Avakyan, Volkova, et al., 1986
CH2 stretch 3025 N2 IR Gusel'nikov, Zimmermann, et al., 1985
Avakyan, Volkova, et al., 1986
1000 N2 IR Gusel'nikov, Zimmermann, et al., 1985
Avakyan, Volkova, et al., 1986
475 N2 IR Gusel'nikov, Zimmermann, et al., 1985
Avakyan, Volkova, et al., 1986
a' 5 CH2 scissors 1492 ± 4 gas Ra Getty, Liu, et al., 1996
5 CH2 scissors 1498 N2 IR Gusel'nikov, Zimmermann, et al., 1985
Avakyan, Volkova, et al., 1986
7 CH3 s-deform. 1392 ± 4 gas Ra Getty, Liu, et al., 1996
7 CH3 s-deform. 1394 N2 IR Gusel'nikov, Zimmermann, et al., 1985
Avakyan, Volkova, et al., 1986
8 CH2 rock 1353 ± 4 gas Ra Getty, Liu, et al., 1996
9 C3 stretch 1037 ± 4 gas Ra PE Getty, Liu, et al., 1996
Wenthold, Polak, et al., 1996
11 C-CH3 stretch 865 ± 4 gas Ra Getty, Liu, et al., 1996
12 CCH2 OPLA 780 ± 10 H gas PE Wenthold, Polak, et al., 1996
12 CCH2 OPLA 795 N2 IR Gusel'nikov, Zimmermann, et al., 1985
Avakyan, Volkova, et al., 1986
14 CH2 twist 538 H T gas Ra Getty, Liu, et al., 1996
15 C3 deformation 432 ± 4 gas Ra PE Getty, Liu, et al., 1996
Wenthold, Polak, et al., 1996
15 C3 deformation 432 ± 4 gas MPI Chen, Wu, et al., 2003
a 19 CH2 scissors 1471 N2 IR Gusel'nikov, Zimmermann, et al., 1985
Avakyan, Volkova, et al., 1986
20 CH3 deformation 1400 N2 IR Gusel'nikov, Zimmermann, et al., 1985
Avakyan, Volkova, et al., 1986

Additional references: Jacox, 1998, page 343

Notes

H(1/2)(2nu)
TTentative assignment or approximate value
oEnergy separation between the v = 0 levels of the excited and electronic ground states.

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 «beta»-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

Go To: Top, Gas phase ion energetics data, Vibrational and/or electronic energy levels, References